N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine

• ChemBase ID: 255600
• Molecular Formular: C10H11BrFN
• Molecular Mass: 244.1034432
• Monoisotopic Mass: 243.00588958
• SMILES: c1(c(ccc(c1)Br)F)CNC1CC1
• Canonical SMILES: Fc1ccc(cc1CNC1CC1)Br
• InChI: InChI=1S/C10H11BrFN/c11-8-1-4-10(12)7(5-8)6-13-9-2-3-9/h1,4-5,9,13H,2-3,6H2
• InChIKey: TUGQAZYOTSHQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine
• Synonyms: N-(5-Bromo-2-fluorobenzyl)cyclopropanamine; N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine

Database IDs

• CAS Number: 926201-08-3
• MDL Number: MFCD09047386
• PubChem SID: 164311510
• PubChem CID: 16774970

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.1007976
• LogD (pH = 7.4): 1.7726601
• Log P: 2.9086137
• Molar Refractivity: 54.3564 cm^3
• Polarizability: 20.975172 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.87

Product Information

• Purity: 95%; 95+%