(1R)-1-(4-bromo-2-fluorophenyl)ethan-1-amine

• ChemBase ID: 287071
• Molecular Formular: C8H9BrFN
• Molecular Mass: 218.0661632
• Monoisotopic Mass: 216.99023951
• SMILES: C[C@@H](N)c1ccc(Br)cc1F
• Canonical SMILES: Brc1ccc(c(c1)F)[C@H](N)C
• InChI: InChI=1S/C8H9BrFN/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3/t5-/m1/s1
• InChIKey: BRPFKIPSXUHGSH-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(4-bromo-2-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: (1R)-1-(4-bromo-2-fluorophenyl)ethanamine
• Synonyms: (R)-1-(4-Bromo-2-fluorophenyl)ethanamine

Database IDs

• CAS Number: 845930-79-2
• PubChem SID: 180672602
• PubChem CID: 16102888

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.52218175
• LogD (pH = 7.4): 0.641106
• Log P: 2.427044
• Molar Refractivity: 46.7894 cm^3
• Polarizability: 18.05164 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%