2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile

C15H18F3N3 — CID 79113655

IUPAC2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCN(c1ccc(C(F)(F)F)cc1C#N)C1CCC(N)CC1
InChIInChI=1S/C15H18F3N3/c1-21(13-5-3-12(20)4-6-13)14-7-2-11(15(16,17)18)8-10(14)9-19/h2,7-8,12-13H,3-6,20H2,1H3
InChIKeyUZQVQHDBBRMFRH-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.28
Rot. Bonds2

About 2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile

2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 79113655) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID79113655
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCN(c1ccc(C(F)(F)F)cc1C#N)C1CCC(N)CC1
InChIInChI=1S/C15H18F3N3/c1-21(13-5-3-12(20)4-6-13)14-7-2-11(15(16,17)18)8-10(14)9-19/h2,7-8,12-13H,3-6,20H2,1H3
InChIKeyUZQVQHDBBRMFRH-UHFFFAOYSA-N
XLogP3.28
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-aminocyclohexyl)-methylamino]-5-(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

2-(Benzylamino)benzonitrile
CID 324787
2-[(1-Benzylpiperidin-4-yl)amino]-6-fluorobenzonitrile
CID 2804378
N,N'-bis-(2,4-dimethyl-phenyl)-ethane-1,2-diamine
CID 2140104
1-(2,4-Xylyl)piperazine
CID 70544
(1-ethyl-6-methylquinolin-2(1H)-ylidene)propanedinitrile
CID 3120430
3-[4-[2-Cyanoethyl(methyl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 334144
Cyto9C8
CID 2732644
(6-Methyl-2,3-dihydroquinolin-4(1h)-ylidene)propanedinitrile
CID 268501
1,2,3,4-Tetrahydroquinoline-6-carbonitrile
CID 14665413
1,3-Benzenedicarbonitrile, 2-[2-[4-(diethylamino)-2-methylphenyl]diazenyl]-5-methyl-
CID 166455
4-[(2,6,6-Trimethylcyclohexen-1-yl)methylamino]benzonitrile
CID 166627500
2-[1-(4-Diethylamino-phenyl)-2,2,2-trifluoro-ethylidene]-malononitrile
CID 624201

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile (CID 79113655) is 2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile is CN(c1ccc(C(F)(F)F)cc1C#N)C1CCC(N)CC1.
What is the InChIKey of 2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is UZQVQHDBBRMFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-21(13-5-3-12(20)4-6-13)14-7-2-11(15(16,17)18)8-10(14)9-19/h2,7-8,12-13H,3-6,20H2,1H3.
What are the key properties of 2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile?
2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 297.32 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 79113655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).