(1R)-1-(3-bromo-4-fluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 272220
• Molecular Formular: C8H10BrClFN
• Molecular Mass: 254.5271032
• Monoisotopic Mass: 252.96691723
• SMILES: c1(cc(ccc1F)[C@H](N)C)Br.Cl
• Canonical SMILES: C[C@H](c1ccc(c(c1)Br)F)N.Cl
• InChI: InChI=1S/C8H9BrFN.ClH/c1-5(11)6-2-3-8(10)7(9)4-6;/h2-5H,11H2,1H3;1H/t5-;/m1./s1
• InChIKey: XPCQHDRARULRNJ-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089530
• PubChem SID: 164328130
• PubChem CID: 50988045

CALCULATED PROPERTIES

• H Acceptors: 1
• 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

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.409

Product Information

• Purity: 95%