(1S)-1-(3-bromo-4-fluorophenyl)ethan-1-amine

• ChemBase ID: 271930
• Molecular Formular: C8H9BrFN
• Molecular Mass: 218.0661632
• Monoisotopic Mass: 216.99023951
• SMILES: c1(cc(ccc1F)[C@@H](N)C)Br
• Canonical SMILES: C[C@@H](c1ccc(c(c1)Br)F)N
• InChI: InChI=1S/C8H9BrFN/c1-5(11)6-2-3-8(10)7(9)4-6/h2-5H,11H2,1H3/t5-/m0/s1
• InChIKey: GLMDQQAMANPGCU-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-bromo-4-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(3-bromo-4-fluorophenyl)ethanamine
• Synonyms: (1S)-1-(3-bromo-4-fluorophenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD06761803
• PubChem SID: 164327840
• PubChem CID: 25324474

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.5679913
• LogD (pH = 7.4): 0.30940717
• Log P: 2.427044
• Molar Refractivity: 46.7894 cm^3
• Polarizability: 18.058372 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.409

Product Information

• Purity: 95%