1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 249089
• Molecular Formular: C9H8F5N
• Molecular Mass: 225.158536
• Monoisotopic Mass: 225.05769036
• SMILES: C(C(c1cc(C(F)F)ccc1)N)(F)(F)F
• Canonical SMILES: NC(C(F)(F)F)c1cccc(c1)C(F)F
• InChI: InChI=1S/C9H8F5N/c10-8(11)6-3-1-2-5(4-6)7(15)9(12,13)14/h1-4,7-8H,15H2
• InChIKey: BHCISMUAKIWLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: 1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoroethanamine
• Synonyms: 1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoroethan-1-amine

Database IDs

• MDL Number: MFCD18706687
• PubChem SID: 164304999
• PubChem CID: 71743725

CALCULATED PROPERTIES

• Polarizability: 16.423555 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4268749
• LogD (pH = 7.4): 2.5019197
• Log P: 2.5029655
• Molar Refractivity: 44.7357 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.062

Product Information

• Purity: 95%