1-(3-bromo-4-fluorophenyl)propan-2-amine

• ChemBase ID: 239461
• Molecular Formular: C9H11BrFN
• Molecular Mass: 232.0927432
• Monoisotopic Mass: 231.00588958
• SMILES: c1(c(ccc(c1)CC(N)C)F)Br
• Canonical SMILES: CC(Cc1ccc(c(c1)Br)F)N
• InChI: InChI=1S/C9H11BrFN/c1-6(12)4-7-2-3-9(11)8(10)5-7/h2-3,5-6H,4,12H2,1H3
• InChIKey: NBKBPMSITKOWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-4-fluorophenyl)propan-2-amine
• IUPAC Traditional name: 1-(3-bromo-4-fluorophenyl)propan-2-amine
• Synonyms: 1-(3-bromo-4-fluorophenyl)propan-2-amine

Database IDs

• MDL Number: MFCD08452590
• PubChem SID: 164295371
• PubChem CID: 20116958

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.30286384
• LogD (pH = 7.4): 0.25070474
• Log P: 2.7157052
• Molar Refractivity: 51.5444 cm^3
• Polarizability: 19.799875 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%