4-[(1R)-1-amino-2,2,2-trifluoroethyl]benzonitrile

• ChemBase ID: 806926
• Molecular Formular: C9H7F3N2
• Molecular Mass: 200.1604896
• Monoisotopic Mass: 200.05613289
• SMILES: c1(ccc(cc1)[C@H](C(F)(F)F)N)C#N
• Canonical SMILES: N[C@@H](C(F)(F)F)c1ccc(cc1)C#N
• InChI: InChI=1S/C9H7F3N2/c10-9(11,12)8(14)7-3-1-6(5-13)2-4-7/h1-4,8H,14H2/t8-/m1/s1
• InChIKey: IAHRECCKLMBEKX-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R)-1-amino-2,2,2-trifluoroethyl]benzonitrile
• IUPAC Traditional name: 4-[(1R)-1-amino-2,2,2-trifluoroethyl]benzonitrile
• Synonyms: 4-((1R)-1-AMINO-2,2,2-TRIFLUOROETHYL)BENZENECARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8959253
• LogD (pH = 7.4): 1.9689584
• Log P: 1.9699738
• Molar Refractivity: 45.3733 cm^3
• Polarizability: 16.674992 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%