(1S)-1-(3-fluoro-4-methoxyphenyl)ethan-1-amine

• ChemBase ID: 795898
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: [C@@H](C)(N)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)[C@@H](N)C
• InChI: InChI=1S/C9H12FNO/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6H,11H2,1-2H3/t6-/m0/s1
• InChIKey: WGUPBBABCUKYCC-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-fluoro-4-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
• Synonyms: (S)-1-(3-Fluoro-4-Methoxyphenyl)ethanaMine

Database IDs

• CAS Number: 870849-66-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4935637
• LogD (pH = 7.4): -0.6082468
• Log P: 1.5006199
• Molar Refractivity: 45.6298 cm^3
• Polarizability: 17.708817 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%