1-[4-(difluoromethoxy)phenyl]ethan-1-amine

• ChemBase ID: 254698
• Molecular Formular: C9H11F2NO
• Molecular Mass: 187.1865464
• Monoisotopic Mass: 187.08087042
• SMILES: C(Oc1ccc(cc1)C(N)C)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)C(N)C)F
• InChI: InChI=1S/C9H11F2NO/c1-6(12)7-2-4-8(5-3-7)13-9(10)11/h2-6,9H,12H2,1H3
• InChIKey: RTLQRHINHVOHHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(difluoromethoxy)phenyl]ethanamine
• Synonyms: 1-[4-(difluoromethoxy)phenyl]ethanamine

Database IDs

• MDL Number: MFCD09028381
• PubChem SID: 164310608
• PubChem CID: 14230781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7198128
• LogD (pH = 7.4): 0.056777686
• Log P: 2.2846763
• Molar Refractivity: 45.4223 cm^3
• Polarizability: 17.514357 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%