2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile

C15H17F3N2O — CID 102632167

IUPAC2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCN(c1ccc(C(F)(F)F)cc1C#N)C1CCCCC1O
InChIInChI=1S/C15H17F3N2O/c1-20(13-4-2-3-5-14(13)21)12-7-6-11(15(16,17)18)8-10(12)9-19/h6-8,13-14,21H,2-5H2,1H3
InChIKeyHXELQPWCVSIJNR-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.32
Rot. Bonds2

About 2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile

2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 102632167) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID102632167
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCN(c1ccc(C(F)(F)F)cc1C#N)C1CCCCC1O
InChIInChI=1S/C15H17F3N2O/c1-20(13-4-2-3-5-14(13)21)12-7-6-11(15(16,17)18)8-10(12)9-19/h6-8,13-14,21H,2-5H2,1H3
InChIKeyHXELQPWCVSIJNR-UHFFFAOYSA-N
XLogP3.32
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile
CID 102632143
2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile
CID 79113655
2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile
CID 102632147
2-(N-methylanilino)-5-(trifluoromethyl)benzonitrile
CID 43331029
2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 63511664
2-[cycloheptyl(methyl)amino]-5-fluorobenzonitrile
CID 63667669
4-[(2-hydroxycyclohexyl)-methylamino]-3-(trifluoromethyl)benzaldehyde
CID 102632661
2-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]acetamide
CID 43374255
4-[(2-hydroxycyclohexyl)-methylamino]benzonitrile
CID 62983263
5-bromo-2-[cyclopentyl(methyl)amino]benzonitrile
CID 114890449
2-[cyclopropyl(methyl)amino]-5-fluorobenzonitrile
CID 63668009
5-chloro-2-[cyclohexyl(methyl)amino]benzonitrile
CID 55078332

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile (CID 102632167) is 2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile is CN(c1ccc(C(F)(F)F)cc1C#N)C1CCCCC1O.
What is the InChIKey of 2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is HXELQPWCVSIJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-20(13-4-2-3-5-14(13)21)12-7-6-11(15(16,17)18)8-10(12)9-19/h6-8,13-14,21H,2-5H2,1H3.
What are the key properties of 2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile?
2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 102632167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).