2,2-difluoro-2-phenylethan-1-amine

• ChemBase ID: 815476
• Molecular Formular: C8H9F2N
• Molecular Mass: 157.1605664
• Monoisotopic Mass: 157.07030573
• SMILES: C(C(c1ccccc1)(F)F)N
• Canonical SMILES: NCC(c1ccccc1)(F)F
• InChI: InChI=1S/C8H9F2N/c9-8(10,6-11)7-4-2-1-3-5-7/h1-5H,6,11H2
• InChIKey: FZUZAXBAUSXGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-phenylethan-1-amine
• IUPAC Traditional name: 2,2-difluoro-2-phenylethanamine
• Synonyms: 2,2-difluoro-2-phenylethanamine

Database IDs

• CAS Number: 55601-21-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2188582
• LogD (pH = 7.4): 1.6284168
• Log P: 1.799657
• Molar Refractivity: 39.1994 cm^3
• Polarizability: 14.951531 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%