2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile

C15H17F3N2 — CID 63512159

IUPAC2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCC1(Nc2ccc(C(F)(F)F)cc2C#N)CCCCC1
InChIInChI=1S/C15H17F3N2/c1-14(7-3-2-4-8-14)20-13-6-5-12(15(16,17)18)9-11(13)10-19/h5-6,9,20H,2-4,7-8H2,1H3
InChIKeyJSQBIWNSHDIVAN-UHFFFAOYSA-N
MW282.31 g/mol
LogP4.71
Rot. Bonds2

About 2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile

2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 63512159) has the molecular formula C15H17F3N2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID63512159
Molecular FormulaC15H17F3N2
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCC1(Nc2ccc(C(F)(F)F)cc2C#N)CCCCC1
InChIInChI=1S/C15H17F3N2/c1-14(7-3-2-4-8-14)20-13-6-5-12(15(16,17)18)9-11(13)10-19/h5-6,9,20H,2-4,7-8H2,1H3
InChIKeyJSQBIWNSHDIVAN-UHFFFAOYSA-N
XLogP4.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile (CID 63512159) is 2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile is CC1(Nc2ccc(C(F)(F)F)cc2C#N)CCCCC1.
What is the InChIKey of 2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is JSQBIWNSHDIVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2/c1-14(7-3-2-4-8-14)20-13-6-5-12(15(16,17)18)9-11(13)10-19/h5-6,9,20H,2-4,7-8H2,1H3.
What are the key properties of 2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile?
2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 282.31 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63512159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).