2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile

C16H19F3N2 — CID 43153542

IUPAC2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCC1CCCC(Nc2ccc(C(F)(F)F)cc2C#N)C1C
InChIInChI=1S/C16H19F3N2/c1-10-4-3-5-14(11(10)2)21-15-7-6-13(16(17,18)19)8-12(15)9-20/h6-8,10-11,14,21H,3-5H2,1-2H3
InChIKeyFOBNSMLHBLJWGP-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.81
Rot. Bonds2

About 2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile

2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 43153542) has the molecular formula C16H19F3N2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID43153542
Molecular FormulaC16H19F3N2
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCC1CCCC(Nc2ccc(C(F)(F)F)cc2C#N)C1C
InChIInChI=1S/C16H19F3N2/c1-10-4-3-5-14(11(10)2)21-15-7-6-13(16(17,18)19)8-12(15)9-20/h6-8,10-11,14,21H,3-5H2,1-2H3
InChIKeyFOBNSMLHBLJWGP-UHFFFAOYSA-N
XLogP4.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43331072
5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile
CID 61295781
trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide
CID 97236999
2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
CID 107533085
2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 64750191
5-chloro-2-[(2,3-dimethylcyclopentyl)amino]benzonitrile
CID 64908917
2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile
CID 112699066
2-(6-bicyclo[3.2.0]hept-3-enylamino)-5-(trifluoromethyl)benzonitrile
CID 115911018
N-(2,3-dimethylcyclohexyl)-2-(trifluoromethyl)aniline
CID 63536597
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594
4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 63510522
2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 63512159

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile (CID 43153542) is 2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile is CC1CCCC(Nc2ccc(C(F)(F)F)cc2C#N)C1C.
What is the InChIKey of 2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is FOBNSMLHBLJWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2/c1-10-4-3-5-14(11(10)2)21-15-7-6-13(16(17,18)19)8-12(15)9-20/h6-8,10-11,14,21H,3-5H2,1-2H3.
What are the key properties of 2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile?
2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 296.34 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43153542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).