(4-bromo-3-fluorophenyl)methanamine

• ChemBase ID: 265577
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: c1(c(ccc(c1)CN)Br)F
• Canonical SMILES: NCc1ccc(c(c1)F)Br
• InChI: InChI=1S/C7H7BrFN/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2
• InChIKey: CVIUPXRJEKIHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-3-fluorophenyl)methanamine
• IUPAC Traditional name: (4-bromo-3-fluorophenyl)methanamine
• Synonyms: (4-bromo-3-fluorophenyl)methanamine

Database IDs

• MDL Number: MFCD12546114
• PubChem SID: 164321487
• PubChem CID: 22337664

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9516914
• LogD (pH = 7.4): 0.15108491
• Log P: 2.0104687
• Molar Refractivity: 42.3706 cm^3
• Polarizability: 16.255966 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.1

Product Information

• Purity: 95%