4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile

C15H17F3N2O — CID 103826245

IUPAC4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
SMILESCOC1CCCC(Nc2ccc(C#N)cc2C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O/c1-21-12-4-2-3-11(8-12)20-14-6-5-10(9-19)7-13(14)15(16,17)18/h5-7,11-12,20H,2-4,8H2,1H3
InChIKeyXSRULGXUUVVIEE-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.95
Rot. Bonds3

About 4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile

4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile (PubChem CID 103826245) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
PubChem CID103826245
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
SMILESCOC1CCCC(Nc2ccc(C#N)cc2C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O/c1-21-12-4-2-3-11(8-12)20-14-6-5-10(9-19)7-13(14)15(16,17)18/h5-7,11-12,20H,2-4,8H2,1H3
InChIKeyXSRULGXUUVVIEE-UHFFFAOYSA-N
XLogP3.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
CID 107807263
4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
CID 43781803
4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile
CID 80559778
4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile
CID 133474283
4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile
CID 104848126
4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile
CID 63430000
2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile
CID 114002933
4-fluoro-2-iodo-N-(3-methoxycyclohexyl)aniline
CID 79769252
N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 104576762
3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
CID 107807193
5-fluoro-2-[(3-methoxycyclopentyl)amino]benzonitrile
CID 103082053
3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 104848127

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile (CID 103826245) is 4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile is COC1CCCC(Nc2ccc(C#N)cc2C(F)(F)F)C1.
What is the InChIKey of 4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is XSRULGXUUVVIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-21-12-4-2-3-11(8-12)20-14-6-5-10(9-19)7-13(14)15(16,17)18/h5-7,11-12,20H,2-4,8H2,1H3.
What are the key properties of 4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile?
4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103826245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).