(4-fluoro-3-methoxyphenyl)methanamine hydrochloride

• ChemBase ID: 180282
• Molecular Formular: C8H11ClFNO
• Molecular Mass: 191.6304432
• Monoisotopic Mass: 191.05131988
• SMILES: c1(c(ccc(c1)CN)F)OC.Cl
• Canonical SMILES: COc1cc(CN)ccc1F.Cl
• InChI: InChI=1S/C8H10FNO.ClH/c1-11-8-4-6(5-10)2-3-7(8)9;/h2-4H,5,10H2,1H3;1H
• InChIKey: NVBSKTURXJIMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-3-methoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-fluoro-3-methoxyphenyl)methanamine hydrochloride
• Synonyms: 4-Fluoro-3-methoxybenzylamine hydrochloride

Database IDs

• PubChem SID: 164236192
• PubChem CID: 53435366

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8893833
• LogD (pH = 7.4): -0.8494305
• Log P: 1.0840449
• Molar Refractivity: 41.211 cm^3
• Polarizability: 15.874222 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true