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

• ChemBase ID: 245292
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: c1c(ccc(c1OC)F)C(N)C
• Canonical SMILES: COc1cc(ccc1F)C(N)C
• InChI: InChI=1S/C9H12FNO/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-6H,11H2,1-2H3
• InChIKey: ZYUQFKDHMDFLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18703380
• PubChem SID: 164301202
• PubChem CID: 11788518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4963936
• LogD (pH = 7.4): -0.6380437
• Log P: 1.5006199
• Molar Refractivity: 45.6298 cm^3
• Polarizability: 17.708872 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.405

Product Information

• Purity: 95%