(4-bromo-2-fluorophenyl)(phenyl)methanamine hydrochloride

• ChemBase ID: 260838
• Molecular Formular: C13H12BrClFN
• Molecular Mass: 316.5964832
• Monoisotopic Mass: 314.98256729
• SMILES: c1(c(cc(cc1)Br)F)C(c1ccccc1)N.Cl
• Canonical SMILES: Brc1ccc(c(c1)F)C(c1ccccc1)N.Cl
• InChI: InChI=1S/C13H11BrFN.ClH/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9;/h1-8,13H,16H2;1H
• InChIKey: YRUIWVVIGPUOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-fluorophenyl)(phenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-bromo-2-fluorophenyl)(phenyl)methanamine hydrochloride
• Synonyms: (4-bromo-2-fluorophenyl)(phenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD12197245
• PubChem SID: 164316748
• PubChem CID: 45791636

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0533447
• LogD (pH = 7.4): 2.6196504
• Log P: 3.794709
• Molar Refractivity: 66.6534 cm^3
• Polarizability: 25.671932 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 3.448

Product Information

• Purity: 95%