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

• ChemBase ID: 122015
• Molecular Formular: C15H15ClFN
• Molecular Mass: 263.7377032
• Monoisotopic Mass: 263.08770539
• SMILES: c1(C(c2ccc(cc2)Cl)CCN)ccc(cc1)F
• Canonical SMILES: NCCC(c1ccc(cc1)Cl)c1ccc(cc1)F
• InChI: InChI=1S/C15H15ClFN/c16-13-5-1-11(2-6-13)15(9-10-18)12-3-7-14(17)8-4-12/h1-8,15H,9-10,18H2
• InChIKey: DCSAIHCINAREQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-amine
• IUPAC Traditional name: 3-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-amine
• Synonyms: 3-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-amine

Database IDs

• PubChem SID: 162216368
• PubChem CID: 15014577

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9803765
• LogD (pH = 7.4): 1.5152059
• Log P: 3.9998138
• Molar Refractivity: 73.5522 cm^3
• Polarizability: 28.400053 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true