2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile

C14H16BrFN2O — CID 107533899

IUPAC2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2(CO)CCCC2)c(F)c1Br
InChIInChI=1S/C14H16BrFN2O/c15-12-10(7-17)3-4-11(13(12)16)18-8-14(9-19)5-1-2-6-14/h3-4,18-19H,1-2,5-6,8-9H2
InChIKeyAVZLPMDNXDDASN-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.42
Rot. Bonds4

About 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile

2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile (PubChem CID 107533899) has the molecular formula C14H16BrFN2O and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
PubChem CID107533899
Molecular FormulaC14H16BrFN2O
Molecular Weight327.20 g/mol
Exact Mass326.04
IUPAC Name2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2(CO)CCCC2)c(F)c1Br
InChIInChI=1S/C14H16BrFN2O/c15-12-10(7-17)3-4-11(13(12)16)18-8-14(9-19)5-1-2-6-14/h3-4,18-19H,1-2,5-6,8-9H2
InChIKeyAVZLPMDNXDDASN-UHFFFAOYSA-N
XLogP3.42
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
CID 107533700
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 107540461
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114902140
5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile
CID 79479526
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile
CID 107927763
5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 112697546
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 113444816
2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
CID 107849539
2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103967280
2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114881316
2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
CID 107933836

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile (CID 107533899) is 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile is N#Cc1ccc(NCC2(CO)CCCC2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile?
The InChIKey is AVZLPMDNXDDASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O/c15-12-10(7-17)3-4-11(13(12)16)18-8-14(9-19)5-1-2-6-14/h3-4,18-19H,1-2,5-6,8-9H2.
What are the key properties of 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile?
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile has a molecular weight of 327.20 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile is sourced from PubChem (CID 107533899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).