2-(5-bromo-2-fluorophenyl)ethan-1-amine

• ChemBase ID: 264468
• Molecular Formular: C8H9BrFN
• Molecular Mass: 218.0661632
• Monoisotopic Mass: 216.99023951
• SMILES: c1(c(ccc(c1)Br)F)CCN
• Canonical SMILES: NCCc1cc(Br)ccc1F
• InChI: InChI=1S/C8H9BrFN/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3-4,11H2
• InChIKey: QMGYXKZLUJETTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(5-bromo-2-fluorophenyl)ethanamine
• Synonyms: 2-(5-bromo-2-fluorophenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD08448934
• PubChem SID: 164320378
• PubChem CID: 18509474

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.70089716
• LogD (pH = 7.4): 0.12651375
• Log P: 2.29913
• Molar Refractivity: 47.1256 cm^3
• Polarizability: 17.986824 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.439

Product Information

• Purity: 95%