(2-bromo-4-fluorophenyl)methanamine

• ChemBase ID: 262993
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: c1(c(ccc(c1)F)CN)Br
• Canonical SMILES: NCc1ccc(cc1Br)F
• InChI: InChI=1S/C7H7BrFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H,4,10H2
• InChIKey: IWESNUOWFSWAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06213495
• PubChem SID: 164318903
• PubChem CID: 2773354

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9391546
• LogD (pH = 7.4): 0.22242261
• Log P: 2.0104687
• Molar Refractivity: 42.3706 cm^3
• Polarizability: 16.2503 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.1

Product Information

• Purity: 95%