1-(5-fluoro-2-methoxyphenyl)ethan-1-amine

• ChemBase ID: 259491
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: c1(c(ccc(c1)F)OC)C(N)C
• Canonical SMILES: COc1ccc(cc1C(N)C)F
• InChI: InChI=1S/C9H12FNO/c1-6(11)8-5-7(10)3-4-9(8)12-2/h3-6H,11H2,1-2H3
• InChIKey: JFNGTRVLHDCFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(5-fluoro-2-methoxyphenyl)ethanamine
• Synonyms: 1-(5-fluoro-2-methoxyphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD05215250
• PubChem SID: 164315401
• PubChem CID: 4401462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4104129
• LogD (pH = 7.4): -0.11437773
• Log P: 1.5006199
• Molar Refractivity: 45.6298 cm^3
• Polarizability: 17.70856 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.605

Product Information

• Purity: 95%