1-(3,4-difluorophenyl)-2-methoxyethan-1-amine

• ChemBase ID: 246776
• Molecular Formular: C9H11F2NO
• Molecular Mass: 187.1865464
• Monoisotopic Mass: 187.08087042
• SMILES: c1(cc(ccc1F)C(N)COC)F
• Canonical SMILES: COCC(c1ccc(c(c1)F)F)N
• InChI: InChI=1S/C9H11F2NO/c1-13-5-9(12)6-2-3-7(10)8(11)4-6/h2-4,9H,5,12H2,1H3
• InChIKey: HMXDXOIJHPACRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-2-methoxyethan-1-amine
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-2-methoxyethanamine
• Synonyms: 1-(3,4-difluorophenyl)-2-methoxyethan-1-amine

Database IDs

• MDL Number: MFCD09738688
• PubChem SID: 164302686
• PubChem CID: 16791893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4582258
• LogD (pH = 7.4): -0.036795277
• Log P: 1.3972096
• Molar Refractivity: 45.6779 cm^3
• Polarizability: 17.46383 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.172

Product Information

• Purity: 95%