[(5-bromo-2-fluorophenyl)methyl](ethyl)amine

• ChemBase ID: 292140
• Molecular Formular: C9H11BrFN
• Molecular Mass: 232.0927432
• Monoisotopic Mass: 231.00588958
• SMILES: CCNCc1cc(Br)ccc1F
• Canonical SMILES: CCNCc1cc(Br)ccc1F
• InChI: InChI=1S/C9H11BrFN/c1-2-12-6-7-5-8(10)3-4-9(7)11/h3-5,12H,2,6H2,1H3
• InChIKey: UBUGKRWECJFDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-2-fluorophenyl)methyl](ethyl)amine
• IUPAC Traditional name: [(5-bromo-2-fluorophenyl)methyl](ethyl)amine
• Synonyms: N-(5-Bromo-2-fluorobenzyl)ethanamine

Database IDs

• CAS Number: 1016718-58-3
• MDL Number: MFCD09809668
• PubChem SID: 180677671
• PubChem CID: 18070880

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1842734
• LogD (pH = 7.4): 1.3581798
• Log P: 2.7998571
• Molar Refractivity: 51.8938 cm^3
• Polarizability: 19.860641 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%