4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile

C15H17F3N2O — CID 43781803

IUPAC4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
SMILESCOC1CCCCC1Nc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O/c1-21-14-5-3-2-4-13(14)20-12-7-6-10(9-19)8-11(12)15(16,17)18/h6-8,13-14,20H,2-5H2,1H3
InChIKeyJTYBGMHINQYDNH-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.95
Rot. Bonds3

About 4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile

4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile (PubChem CID 43781803) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
PubChem CID43781803
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
SMILESCOC1CCCCC1Nc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O/c1-21-14-5-3-2-4-13(14)20-12-7-6-10(9-19)8-11(12)15(16,17)18/h6-8,13-14,20H,2-5H2,1H3
InChIKeyJTYBGMHINQYDNH-UHFFFAOYSA-N
XLogP3.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2-methoxycyclohexyl)amino]-3-(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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile (CID 43781803) is 4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile is COC1CCCCC1Nc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is JTYBGMHINQYDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-21-14-5-3-2-4-13(14)20-12-7-6-10(9-19)8-11(12)15(16,17)18/h6-8,13-14,20H,2-5H2,1H3.
What are the key properties of 4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile?
4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43781803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).