5-(1-Bromopropyl)-4,7-difluoro-1,3-benzodioxole

ChemSpider ID: 14909033
Molecular Formula: C₁₀H₉BrF₂O₂
Monoisotopic mass: 277.975403 Da
Systematic name

5-(1-Bromopropyl)-4,7-difluoro-1,3-benzodioxole
SMILES and InChIs

SMILES:

BrC(CC)c1cc(F)c2OCOc2c1F Copied

Std. InChI:

InChI=1S/C10H9BrF2O2/c1-2-6(11)5-3-7(12)9-10(8(5)13)15-4-14-9/h3,6H,2,4H2,1H3 Copied

Std. InChIKey:

IHPRERGMIJKDRO-UHFFFAOYSA-N Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.757	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.76	ACD/LogD (pH 7.4):	3.76
ACD/BCF (pH 5.5):	421.71	ACD/BCF (pH 7.4):	421.71
ACD/KOC (pH 5.5):	2633.86	ACD/KOC (pH 7.4):	2633.86
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	18.46 Å²
Index of Refraction:	1.543	Molar Refractivity:	54.319 cm³
Molar Volume:	172.285 cm³	Polarizability:	21.534 10^-24cm³
Surface Tension:	44.1370010375977 dyne/cm	Density:	1.62 g/cm³
Flash Point:	143.015 °C	Enthalpy of Vaporization:	48.763 kJ/mol
Boiling Point:	269.938 °C at 760 mmHg	Vapour Pressure:	0.0120000001043081 mmHg at 25°C

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Spectra

CIFs

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.25
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.20
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.16
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00

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5-(1-Bromopropyl)-4,7-difluoro-1,3-benzodioxole

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Std. InChI:

Std. InChIKey:

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5-(1-Bromopropyl)-4,7-difluoro-1,3-benzodioxole

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Std. InChI:

Std. InChIKey:

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Properties

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SimBioSys LASSO

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