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

C15H19FN2 — CID 43179956

IUPAC4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile
SMILESCC1CCCCC1NCc1cc(C#N)ccc1F
InChIInChI=1S/C15H19FN2/c1-11-4-2-3-5-15(11)18-10-13-8-12(9-17)6-7-14(13)16/h6-8,11,15,18H,2-5,10H2,1H3
InChIKeyOVNRWQLJUNRJIT-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.37
Rot. Bonds3

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

4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile (PubChem CID 43179956) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile
PubChem CID43179956
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile
SMILESCC1CCCCC1NCc1cc(C#N)ccc1F
InChIInChI=1S/C15H19FN2/c1-11-4-2-3-5-15(11)18-10-13-8-12(9-17)6-7-14(13)16/h6-8,11,15,18H,2-5,10H2,1H3
InChIKeyOVNRWQLJUNRJIT-UHFFFAOYSA-N
XLogP3.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
CID 28575792
4-fluoro-3-[[(2-methylcyclopentyl)methylamino]methyl]benzonitrile
CID 107418224
N-[(4-chloro-2-fluorophenyl)methyl]-2-methylcyclopentan-1-amine
CID 114749969
2-methyl-N-[(2,4,5-trifluorophenyl)methyl]cyclopentan-1-amine
CID 103792995
3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 43184956
4-fluoro-3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 107452900
3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
CID 81384437
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylcycloheptan-1-amine
CID 81145754
3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 55040035
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
CID 95968706
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methylcycloheptan-1-amine
CID 102876472
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111521610

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile (CID 43179956) is 4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile is CC1CCCCC1NCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile?
The InChIKey is OVNRWQLJUNRJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-11-4-2-3-5-15(11)18-10-13-8-12(9-17)6-7-14(13)16/h6-8,11,15,18H,2-5,10H2,1H3.
What are the key properties of 4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile?
4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile has a molecular weight of 246.33 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile is sourced from PubChem (CID 43179956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).