2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile

C16H19F3N2 — CID 64750191

IUPAC2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCCC1CCCC(Nc2ccc(C(F)(F)F)cc2C#N)C1
InChIInChI=1S/C16H19F3N2/c1-2-11-4-3-5-14(8-11)21-15-7-6-13(16(17,18)19)9-12(15)10-20/h6-7,9,11,14,21H,2-5,8H2,1H3
InChIKeyKEWICRSQANUWHK-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.96
Rot. Bonds3

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

2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 64750191) has the molecular formula C16H19F3N2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID64750191
Molecular FormulaC16H19F3N2
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCCC1CCCC(Nc2ccc(C(F)(F)F)cc2C#N)C1
InChIInChI=1S/C16H19F3N2/c1-2-11-4-3-5-14(8-11)21-15-7-6-13(16(17,18)19)9-12(15)10-20/h6-7,9,11,14,21H,2-5,8H2,1H3
InChIKeyKEWICRSQANUWHK-UHFFFAOYSA-N
XLogP4.96
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-2-[(3-ethylcyclohexyl)amino]benzonitrile
CID 64749210
2-(thian-3-ylamino)-5-(trifluoromethyl)benzonitrile
CID 112699066
2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43153542
4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile
CID 107788181
2-[(2-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43331072
2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 55100935
1-N-(3-ethylcyclohexyl)-2-fluorobenzene-1,4-diamine
CID 64749014
2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 115308102
trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide
CID 97236999
2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile
CID 107466643
4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 64749237
N-[2-[2-cyano-4-(trifluoromethyl)anilino]ethyl]-2-cyclopentylacetamide
CID 133360912

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile (CID 64750191) is 2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile is CCC1CCCC(Nc2ccc(C(F)(F)F)cc2C#N)C1.
What is the InChIKey of 2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is KEWICRSQANUWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2/c1-2-11-4-3-5-14(8-11)21-15-7-6-13(16(17,18)19)9-12(15)10-20/h6-7,9,11,14,21H,2-5,8H2,1H3.
What are the key properties of 2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile?
2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 296.34 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 64750191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).