2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile

C16H21FN2 — CID 107114585

IUPAC2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
SMILESCC1CCC(CNCc2cccc(C#N)c2F)CC1
InChIInChI=1S/C16H21FN2/c1-12-5-7-13(8-6-12)10-19-11-15-4-2-3-14(9-18)16(15)17/h2-4,12-13,19H,5-8,10-11H2,1H3
InChIKeyXXBYQMQJIGQIRX-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.61
Rot. Bonds4

About 2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile

2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile (PubChem CID 107114585) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
PubChem CID107114585
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
SMILESCC1CCC(CNCc2cccc(C#N)c2F)CC1
InChIInChI=1S/C16H21FN2/c1-12-5-7-13(8-6-12)10-19-11-15-4-2-3-14(9-18)16(15)17/h2-4,12-13,19H,5-8,10-11H2,1H3
InChIKeyXXBYQMQJIGQIRX-UHFFFAOYSA-N
XLogP3.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile
CID 107114660
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid
CID 107118828
3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile
CID 107114601
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440
1-cyclopropyl-N-[(2,3-difluorophenyl)methyl]methanamine
CID 43658793
2-fluoro-3-[[(2-methoxyphenyl)methylamino]methyl]benzonitrile
CID 107114339
2-[2-[[(4-methylcyclohexyl)methylamino]methyl]phenoxy]acetonitrile
CID 63242767
2-fluoro-3-[[(2-methoxycyclopentyl)amino]methyl]benzonitrile
CID 107114541
2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile
CID 107935941

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile (CID 107114585) is 2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile is CC1CCC(CNCc2cccc(C#N)c2F)CC1.
What is the InChIKey of 2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile?
The InChIKey is XXBYQMQJIGQIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c1-12-5-7-13(8-6-12)10-19-11-15-4-2-3-14(9-18)16(15)17/h2-4,12-13,19H,5-8,10-11H2,1H3.
What are the key properties of 2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile?
2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile has a molecular weight of 260.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 107114585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).