(3-chlorophenyl)(3-fluorophenyl)methanamine

• ChemBase ID: 237670
• Molecular Formular: C13H11ClFN
• Molecular Mass: 235.6845432
• Monoisotopic Mass: 235.05640526
• SMILES: c1(C(c2cc(Cl)ccc2)N)cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(c1cccc(c1)Cl)N
• InChI: InChI=1S/C13H11ClFN/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8,13H,16H2
• InChIKey: LBGOIFJSMYTKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chlorophenyl)(3-fluorophenyl)methanamine
• IUPAC Traditional name: (3-chlorophenyl)(3-fluorophenyl)methanamine
• Synonyms: (3-chlorophenyl)(3-fluorophenyl)methanamine

Database IDs

• MDL Number: MFCD12153893
• PubChem SID: 164293580
• PubChem CID: 60818087

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.79350096
• LogD (pH = 7.4): 2.2468436
• Log P: 3.630001
• Molar Refractivity: 63.8354 cm^3
• Polarizability: 24.792366 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.298

Product Information

• Purity: 95%