4-(4-chlorophenyl)-2-hydroxy-6-(trifluoromethyl)benzonitrile

• ChemBase ID: 95040
• Molecular Formular: C14H7ClF3NO
• Molecular Mass: 297.6596896
• Monoisotopic Mass: 297.01682619
• SMILES: Clc1ccc(cc1)c1cc(c(c(c1)C(F)(F)F)C#N)O
• Canonical SMILES: N#Cc1c(O)cc(cc1C(F)(F)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H7ClF3NO/c15-10-3-1-8(2-4-10)9-5-12(14(16,17)18)11(7-19)13(20)6-9/h1-6,20H
• InChIKey: JTJAFFNQUGGOQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-hydroxy-6-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-(4-chlorophenyl)-2-hydroxy-6-(trifluoromethyl)benzonitrile
• Synonyms: 4'-Chloro-3-hydroxy-5-(trifluoromethyl)-[1,1'-biphenyl]-4-carbonitrile 98%

Database IDs

• CAS Number: 147381-62-2
• MDL Number: MFCD07777131
• PubChem SID: 162081691
• PubChem CID: 26985439

CALCULATED PROPERTIES

• Acid pKa: 7.5759106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.651293
• LogD (pH = 7.4): 4.4352593
• Log P: 4.6548953
• Molar Refractivity: 69.6752 cm^3
• Polarizability: 26.616543 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true