2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile

C14H16F2N2O — CID 107933931

IUPAC2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2CCCC2CO)c(F)c1F
InChIInChI=1S/C14H16F2N2O/c15-13-9(6-17)4-5-12(14(13)16)18-7-10-2-1-3-11(10)8-19/h4-5,10-11,18-19H,1-3,7-8H2
InChIKeyUCKKDQQAIWMRAF-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.66
Rot. Bonds4

About 2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile

2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile (PubChem CID 107933931) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is 2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
PubChem CID107933931
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2CCCC2CO)c(F)c1F
InChIInChI=1S/C14H16F2N2O/c15-13-9(6-17)4-5-12(14(13)16)18-7-10-2-1-3-11(10)8-19/h4-5,10-11,18-19H,1-3,7-8H2
InChIKeyUCKKDQQAIWMRAF-UHFFFAOYSA-N
XLogP2.66
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-(Trifluoromethyl)anilino]hexan-1-ol
CID 103801964
2-Fluoro-6-[(6-hydroxy-5-methylhexan-3-yl)amino]benzonitrile
CID 72116880
3-Fluoro-4-[(6-hydroxy-5-methylhexan-3-yl)amino]benzonitrile
CID 72116942
3-Fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile
CID 72120748
3,5-Difluoro-4-[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]benzonitrile
CID 72120824
2-fluoro-6-[[(3S)-1-hydroxy-4-methylpentan-3-yl]amino]benzonitrile
CID 97574540
2-Fluoro-6-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 113626242
4-[[1-(Hydroxymethyl)cyclobutyl]methylamino]benzonitrile
CID 117572173
2-Fluoro-6-[[1-(2-hydroxyethyl)cyclopentyl]amino]benzonitrile
CID 121566099
2-Fluoro-5-[(3-hydroxycyclobutyl)methylamino]benzonitrile
CID 126794074
2-fluoro-6-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 126794750
2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile
CID 11208803

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile (CID 107933931) is 2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile is N#Cc1ccc(NCC2CCCC2CO)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile?
The InChIKey is UCKKDQQAIWMRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O/c15-13-9(6-17)4-5-12(14(13)16)18-7-10-2-1-3-11(10)8-19/h4-5,10-11,18-19H,1-3,7-8H2.
What are the key properties of 2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile?
2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile has a molecular weight of 266.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile is sourced from PubChem (CID 107933931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).