3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile

C14H16F2N2O — CID 107037997

IUPAC3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNC2CCCC(O)C2)c(F)c1
InChIInChI=1S/C14H16F2N2O/c15-13-4-9(7-17)5-14(16)12(13)8-18-10-2-1-3-11(19)6-10/h4-5,10-11,18-19H,1-3,6,8H2
InChIKeyQKOVQPFWFOOYPB-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.23
Rot. Bonds3

About 3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile

3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile (PubChem CID 107037997) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile
PubChem CID107037997
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNC2CCCC(O)C2)c(F)c1
InChIInChI=1S/C14H16F2N2O/c15-13-4-9(7-17)5-14(16)12(13)8-18-10-2-1-3-11(19)6-10/h4-5,10-11,18-19H,1-3,6,8H2
InChIKeyQKOVQPFWFOOYPB-UHFFFAOYSA-N
XLogP2.23
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile (CID 107037997) is 3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile is N#Cc1cc(F)c(CNC2CCCC(O)C2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile?
The InChIKey is QKOVQPFWFOOYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O/c15-13-4-9(7-17)5-14(16)12(13)8-18-10-2-1-3-11(19)6-10/h4-5,10-11,18-19H,1-3,6,8H2.
What are the key properties of 3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile?
3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile has a molecular weight of 266.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile is sourced from PubChem (CID 107037997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).