1-(4-bromo-2-fluorophenyl)propan-2-amine

• ChemBase ID: 272435
• Molecular Formular: C9H11BrFN
• Molecular Mass: 232.0927432
• Monoisotopic Mass: 231.00588958
• SMILES: c1(c(CC(N)C)ccc(c1)Br)F
• Canonical SMILES: CC(Cc1ccc(cc1F)Br)N
• InChI: InChI=1S/C9H11BrFN/c1-6(12)4-7-2-3-8(10)5-9(7)11/h2-3,5-6H,4,12H2,1H3
• InChIKey: POPNOISTFVHLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-fluorophenyl)propan-2-amine
• IUPAC Traditional name: 1-(4-bromo-2-fluorophenyl)propan-2-amine
• Synonyms: 1-(4-bromo-2-fluorophenyl)propan-2-amine

Database IDs

• MDL Number: MFCD08452923
• PubChem SID: 164328345
• PubChem CID: 43364559

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2981559
• LogD (pH = 7.4): 0.34434268
• Log P: 2.7157052
• Molar Refractivity: 51.5444 cm^3
• Polarizability: 19.79472 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.748

Product Information

• Purity: 95%