1-(5-bromo-2-fluorophenyl)propan-2-amine hydrochloride

• ChemBase ID: 243399
• Molecular Formular: C9H12BrClFN
• Molecular Mass: 268.5536832
• Monoisotopic Mass: 266.98256729
• SMILES: c1(c(ccc(c1)Br)F)CC(N)C.Cl
• Canonical SMILES: CC(Cc1cc(Br)ccc1F)N.Cl
• InChI: InChI=1S/C9H11BrFN.ClH/c1-6(12)4-7-5-8(10)2-3-9(7)11;/h2-3,5-6H,4,12H2,1H3;1H
• InChIKey: PCHAOYLWTJMRMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-fluorophenyl)propan-2-amine hydrochloride
• IUPAC Traditional name: 1-(5-bromo-2-fluorophenyl)propan-2-amine hydrochloride
• Synonyms: 1-(5-bromo-2-fluorophenyl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD22578664
• PubChem SID: 164299309
• PubChem CID: 71757244

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.29754734
• LogD (pH = 7.4): 0.355152
• Log P: 2.7157052
• Molar Refractivity: 51.5444 cm^3
• Polarizability: 19.79466 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%