3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile

C15H19FN2O — CID 65118368

IUPAC3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
SMILESCC1CCC(O)(CNc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H19FN2O/c1-11-4-6-15(19,7-5-11)10-18-14-3-2-12(9-17)8-13(14)16/h2-3,8,11,18-19H,4-7,10H2,1H3
InChIKeyJDRMYELFDYYHAL-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.05
Rot. Bonds3

About 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile

3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile (PubChem CID 65118368) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
PubChem CID65118368
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
SMILESCC1CCC(O)(CNc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H19FN2O/c1-11-4-6-15(19,7-5-11)10-18-14-3-2-12(9-17)8-13(14)16/h2-3,8,11,18-19H,4-7,10H2,1H3
InChIKeyJDRMYELFDYYHAL-UHFFFAOYSA-N
XLogP3.05
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 82809081
3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 81294291
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
CID 104713732
3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile
CID 109416180
3-fluoro-4-[(2-methylcyclopentyl)methylamino]benzonitrile
CID 107418639
1-[(2-amino-4-methylanilino)methyl]-4-methylcyclohexan-1-ol
CID 65115401
1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
CID 116736031
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
CID 65122900
3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 65110580
1-[(4-amino-2-fluoroanilino)methyl]-3-methylcyclohexan-1-ol
CID 65116936
4-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol
CID 65118223
1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol
CID 66095958

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile (CID 65118368) is 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile is CC1CCC(O)(CNc2ccc(C#N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile?
The InChIKey is JDRMYELFDYYHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O/c1-11-4-6-15(19,7-5-11)10-18-14-3-2-12(9-17)8-13(14)16/h2-3,8,11,18-19H,4-7,10H2,1H3.
What are the key properties of 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile?
3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile has a molecular weight of 262.33 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile is sourced from PubChem (CID 65118368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).