[(3-fluoro-4-methoxyphenyl)methyl](methyl)amine

• ChemBase ID: 246762
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: c1(c(ccc(c1)CNC)OC)F
• Canonical SMILES: CNCc1ccc(c(c1)F)OC
• InChI: InChI=1S/C9H12FNO/c1-11-6-7-3-4-9(12-2)8(10)5-7/h3-5,11H,6H2,1-2H3
• InChIKey: FQPMIWQXNDXPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-fluoro-4-methoxyphenyl)methyl](methyl)amine
• IUPAC Traditional name: [(3-fluoro-4-methoxyphenyl)methyl](methyl)amine
• Synonyms: N-(3-fluoro-4-methoxybenzyl)-N-methylamine

Database IDs

• MDL Number: MFCD06655348
• PubChem SID: 164302672
• PubChem CID: 4961968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6250389
• LogD (pH = 7.4): -0.3947596
• Log P: 1.5166253
• Molar Refractivity: 45.9856 cm^3
• Polarizability: 17.70922 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.512

Product Information

• Purity: 95%