2-{[2-(trifluoromethyl)phenyl]amino}benzonitrile

• ChemBase ID: 243844
• Molecular Formular: C14H9F3N2
• Molecular Mass: 262.2298696
• Monoisotopic Mass: 262.07178296
• SMILES: C(c1c(Nc2c(C#N)cccc2)cccc1)(F)(F)F
• Canonical SMILES: N#Cc1ccccc1Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H9F3N2/c15-14(16,17)11-6-2-4-8-13(11)19-12-7-3-1-5-10(12)9-18/h1-8,19H
• InChIKey: PLTGOGVICYNUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(trifluoromethyl)phenyl]amino}benzonitrile
• IUPAC Traditional name: 2-{[2-(trifluoromethyl)phenyl]amino}benzonitrile
• Synonyms: 2-{[2-(trifluoromethyl)phenyl]amino}benzonitrile

Database IDs

• MDL Number: MFCD12619061
• PubChem SID: 164299754
• PubChem CID: 29555307

CALCULATED PROPERTIES

• Acid pKa: 16.791855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.147116
• LogD (pH = 7.4): 4.147116
• Log P: 4.147116
• Molar Refractivity: 66.2395 cm^3
• Polarizability: 23.91053 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.823

Product Information

• Purity: 95%