3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile

C15H18F2N2O — CID 81294291

IUPAC3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
SMILESCC1CCC(O)(CNc2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C15H18F2N2O/c1-10-2-4-15(20,5-3-10)9-19-14-12(16)6-11(8-18)7-13(14)17/h6-7,10,19-20H,2-5,9H2,1H3
InChIKeyGOKVWVVSMGPYBZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.19
Rot. Bonds3

About 3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile

3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile (PubChem CID 81294291) has the molecular formula C15H18F2N2O and a molecular weight of 280.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
PubChem CID81294291
Molecular FormulaC15H18F2N2O
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
SMILESCC1CCC(O)(CNc2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C15H18F2N2O/c1-10-2-4-15(20,5-3-10)9-19-14-12(16)6-11(8-18)7-13(14)17/h6-7,10,19-20H,2-5,9H2,1H3
InChIKeyGOKVWVVSMGPYBZ-UHFFFAOYSA-N
XLogP3.19
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.19
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-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile (CID 81294291) is 3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile is CC1CCC(O)(CNc2c(F)cc(C#N)cc2F)CC1.
What is the InChIKey of 3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile?
The InChIKey is GOKVWVVSMGPYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O/c1-10-2-4-15(20,5-3-10)9-19-14-12(16)6-11(8-18)7-13(14)17/h6-7,10,19-20H,2-5,9H2,1H3.
What are the key properties of 3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile?
3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile has a molecular weight of 280.32 g/mol, XLogP of 3.19, 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-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile is sourced from PubChem (CID 81294291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).