3-{[3-(trifluoromethyl)phenyl]amino}propanenitrile

• ChemBase ID: 229588
• Molecular Formular: C10H9F3N2
• Molecular Mass: 214.1870696
• Monoisotopic Mass: 214.07178296
• SMILES: C(c1cc(NCCC#N)ccc1)(F)(F)F
• Canonical SMILES: N#CCCNc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N2/c11-10(12,13)8-3-1-4-9(7-8)15-6-2-5-14/h1,3-4,7,15H,2,6H2
• InChIKey: QUPPRGUWJCNCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(trifluoromethyl)phenyl]amino}propanenitrile
• IUPAC Traditional name: 3-{[3-(trifluoromethyl)phenyl]amino}propanenitrile
• Synonyms: 3-(3-Trifluoromethyl-phenylamino)-propionitrile

Database IDs

• MDL Number: MFCD02720704
• PubChem SID: 164285498
• PubChem CID: 459422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.084031
• LogD (pH = 7.4): 2.096654
• Log P: 2.0968173
• Molar Refractivity: 51.9888 cm^3
• Polarizability: 17.991953 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.563

Product Information

• Purity: 95%