2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase ID: 248483
• Molecular Formular: C9H8F5N
• Molecular Mass: 225.158536
• Monoisotopic Mass: 225.05769036
• SMILES: C(c1cc(C(C(F)F)N)ccc1)(F)(F)F
• Canonical SMILES: FC(C(c1cccc(c1)C(F)(F)F)N)F
• InChI: InChI=1S/C9H8F5N/c10-8(11)7(15)5-2-1-3-6(4-5)9(12,13)14/h1-4,7-8H,15H2
• InChIKey: WMEKOGNKRBECFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethanamine
• Synonyms: 2,2-difluoro-1-[3-(trifluoromethyl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD16618173
• PubChem SID: 164304393
• PubChem CID: 45282668

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9396275
• LogD (pH = 7.4): 2.337686
• Log P: 2.5029655
• Molar Refractivity: 44.7357 cm^3
• Polarizability: 16.41923 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.332

Product Information

• Purity: 95%