3-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine

• ChemBase ID: 18534
• Molecular Formular: C16H18FNO
• Molecular Mass: 259.3186232
• Monoisotopic Mass: 259.13724242
• SMILES: c1(C(c2ccc(cc2)F)CCN)ccc(cc1)OC
• Canonical SMILES: NCCC(c1ccc(cc1)F)c1ccc(cc1)OC
• InChI: InChI=1S/C16H18FNO/c1-19-15-8-4-13(5-9-15)16(10-11-18)12-2-6-14(17)7-3-12/h2-9,16H,10-11,18H2,1H3
• InChIKey: IYOIETVLDHFHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
• IUPAC Traditional name: 3-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
• Synonyms: 3-(4-Fluoro-phenyl)-3-(4-methoxy-phenyl)-propylamine

Database IDs

• MDL Number: MFCD05681307
• PubChem SID: 160981841
• PubChem CID: 4661255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21866053
• LogD (pH = 7.4): 0.7534899
• Log P: 3.238098
• Molar Refractivity: 75.2106 cm^3
• Polarizability: 29.060286 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false