(2-chlorophenyl)(4-fluoro-3-methylphenyl)methanamine hydrochloride

• ChemBase ID: 279431
• Molecular Formular: C14H14Cl2FN
• Molecular Mass: 286.1720632
• Monoisotopic Mass: 285.04873303
• SMILES: c1(C(c2cc(c(cc2)F)C)N)c(Cl)cccc1.Cl
• Canonical SMILES: Clc1ccccc1C(c1ccc(c(c1)C)F)N.Cl
• InChI: InChI=1S/C14H13ClFN.ClH/c1-9-8-10(6-7-13(9)16)14(17)11-4-2-3-5-12(11)15;/h2-8,14H,17H2,1H3;1H
• InChIKey: KPTIEGVJWFMQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)(4-fluoro-3-methylphenyl)methanamine hydrochloride
• IUPAC Traditional name: (2-chlorophenyl)(4-fluoro-3-methylphenyl)methanamine hydrochloride
• Synonyms: (2-chlorophenyl)(4-fluoro-3-methylphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD20441543
• PubChem SID: 164335341
• PubChem CID: 54595286

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3111857
• LogD (pH = 7.4): 2.7711585
• Log P: 4.1434226
• Molar Refractivity: 68.8766 cm^3
• Polarizability: 26.562294 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 3.797

Product Information

• Purity: 95%