4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile

C18H23F3N2O — CID 53346326

IUPAC4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CC(O)CC(C)(CNc2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C18H23F3N2O/c1-16(2)7-14(24)8-17(3,10-16)11-23-13-5-4-12(9-22)15(6-13)18(19,20)21/h4-6,14,23-24H,7-8,10-11H2,1-3H3
InChIKeyYKZXDZQCNJJTQM-UHFFFAOYSA-N
MW340.39 g/mol
LogP4.57
Rot. Bonds3

About 4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile

4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 53346326) has the molecular formula C18H23F3N2O and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID53346326
Molecular FormulaC18H23F3N2O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CC(O)CC(C)(CNc2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C18H23F3N2O/c1-16(2)7-14(24)8-17(3,10-16)11-23-13-5-4-12(9-22)15(6-13)18(19,20)21/h4-6,14,23-24H,7-8,10-11H2,1-3H3
InChIKeyYKZXDZQCNJJTQM-UHFFFAOYSA-N
XLogP4.57
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,5R)-3,3,5-trimethyl-5-[[3-(trifluoromethyl)anilino]methyl]cyclohexan-1-ol
CID 70681012
3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile
CID 70681013
cis-(1S,5R)-3,3,5-trimethyl-5-[[2-(trifluoromethyl)anilino]methyl]cyclohexan-1-ol
CID 70687374
4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
4-((R)-2-Hydroxy-1-methyl-ethylamino)-2-trifluoromethyl-benzonitrile
CID 11172586
2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile
CID 11173678
2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile
CID 11208803
2-[4-[[(2R)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile
CID 11266141
Benzonitrile, 4-[(3-hydroxypropyl)amino]-2-(trifluoromethyl)-
CID 11402274
(R)-4-(1-hydroxymethyl-butylamino)-2-trifluoromethyl-benzonitrile
CID 11471258
4-[2-Ethyl-4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 11702351
4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11817748

Frequently Asked Questions

What is the IUPAC name of 4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile (CID 53346326) is 4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile is CC1(C)CC(O)CC(C)(CNc2ccc(C#N)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YKZXDZQCNJJTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O/c1-16(2)7-14(24)8-17(3,10-16)11-23-13-5-4-12(9-22)15(6-13)18(19,20)21/h4-6,14,23-24H,7-8,10-11H2,1-3H3.
What are the key properties of 4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile?
4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 340.39 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 53346326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).