4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile

C14H15F3N2O — CID 141494169

IUPAC4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2(O)CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)12-8-11(5-4-10(12)9-18)19-13(20)6-2-1-3-7-13/h4-5,8,19-20H,1-3,6-7H2
InChIKeyRPOVOLHUKSYOPV-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.64
Rot. Bonds2

About 4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile

4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 141494169) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID141494169
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2(O)CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)12-8-11(5-4-10(12)9-18)19-13(20)6-2-1-3-7-13/h4-5,8,19-20H,1-3,6-7H2
InChIKeyRPOVOLHUKSYOPV-UHFFFAOYSA-N
XLogP3.64
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile (CID 141494169) is 4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC2(O)CCCCC2)cc1C(F)(F)F.
What is the InChIKey of 4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RPOVOLHUKSYOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c15-14(16,17)12-8-11(5-4-10(12)9-18)19-13(20)6-2-1-3-7-13/h4-5,8,19-20H,1-3,6-7H2.
What are the key properties of 4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 141494169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).