3,3-difluoro-3-phenylpropan-1-amine

• ChemBase ID: 813848
• Molecular Formular: C9H11F2N
• Molecular Mass: 171.1871464
• Monoisotopic Mass: 171.0859558
• SMILES: C(CC(c1ccccc1)(F)F)N
• Canonical SMILES: NCCC(c1ccccc1)(F)F
• InChI: InChI=1S/C9H11F2N/c10-9(11,6-7-12)8-4-2-1-3-5-8/h1-5H,6-7,12H2
• InChIKey: UPRLNMAVZOPLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoro-3-phenylpropan-1-amine
• IUPAC Traditional name: 3,3-difluoro-3-phenylpropan-1-amine
• Synonyms: 3,3-difluoro-3-phenylpropan-1-amine

Database IDs

• CAS Number: 1196151-46-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9434843
• LogD (pH = 7.4): -0.29397577
• Log P: 2.06996
• Molar Refractivity: 43.6512 cm^3
• Polarizability: 16.777634 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%