1-[2-(difluoromethoxy)phenyl]ethan-1-amine

• ChemBase ID: 255352
• Molecular Formular: C9H11F2NO
• Molecular Mass: 187.1865464
• Monoisotopic Mass: 187.08087042
• SMILES: c1(c(C(N)C)cccc1)OC(F)F
• Canonical SMILES: FC(Oc1ccccc1C(N)C)F
• InChI: InChI=1S/C9H11F2NO/c1-6(12)7-4-2-3-5-8(7)13-9(10)11/h2-6,9H,12H2,1H3
• InChIKey: XZXJJKFVKBSRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(difluoromethoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[2-(difluoromethoxy)phenyl]ethanamine
• Synonyms: 1-[2-(difluoromethoxy)phenyl]ethanamine

Database IDs

• MDL Number: MFCD02689995
• PubChem SID: 164311262
• PubChem CID: 4444803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.65648395
• LogD (pH = 7.4): 0.539726
• Log P: 2.2846763
• Molar Refractivity: 45.4223 cm^3
• Polarizability: 17.514597 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%