(3-bromophenyl)(3-fluorophenyl)methanamine

• ChemBase ID: 237916
• Molecular Formular: C13H11BrFN
• Molecular Mass: 280.1355432
• Monoisotopic Mass: 279.00588958
• SMILES: c1(C(c2cc(Br)ccc2)N)cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(c1cccc(c1)Br)N
• InChI: InChI=1S/C13H11BrFN/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8,13H,16H2
• InChIKey: AILANKYWKDHJDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12154001
• PubChem SID: 164293826
• PubChem CID: 60819846

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.94858384
• LogD (pH = 7.4): 2.386232
• Log P: 3.794709
• Molar Refractivity: 66.6534 cm^3
• Polarizability: 25.671925 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.448

Product Information

• Purity: 95%