2-(4-fluoro-3-methoxyphenyl)ethan-1-amine

• ChemBase ID: 246332
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: c1(c(ccc(c1)CCN)F)OC
• Canonical SMILES: NCCc1ccc(c(c1)OC)F
• InChI: InChI=1S/C9H12FNO/c1-12-9-6-7(4-5-11)2-3-8(9)10/h2-3,6H,4-5,11H2,1H3
• InChIKey: FSGDZRKNLLCBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-fluoro-3-methoxyphenyl)ethanamine
• Synonyms: 2-(4-fluoro-3-methoxyphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD08448972
• PubChem SID: 164302242
• PubChem CID: 14901809

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6362033
• LogD (pH = 7.4): -0.91733694
• Log P: 1.3727062
• Molar Refractivity: 45.966 cm^3
• Polarizability: 17.63691 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.435

Product Information

• Purity: 95%