[(5-bromo-2-fluorophenyl)methyl](propan-2-yl)amine

• ChemBase ID: 255536
• Molecular Formular: C10H13BrFN
• Molecular Mass: 246.1193232
• Monoisotopic Mass: 245.02153964
• SMILES: c1(c(ccc(c1)Br)F)CNC(C)C
• Canonical SMILES: CC(NCc1cc(Br)ccc1F)C
• InChI: InChI=1S/C10H13BrFN/c1-7(2)13-6-8-5-9(11)3-4-10(8)12/h3-5,7,13H,6H2,1-2H3
• InChIKey: IXXUYKRGUZVACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-2-fluorophenyl)methyl](propan-2-yl)amine
• IUPAC Traditional name: [(5-bromo-2-fluorophenyl)methyl](isopropyl)amine
• Synonyms: [(5-bromo-2-fluorophenyl)methyl](propan-2-yl)amine

Database IDs

• MDL Number: MFCD09810839
• PubChem SID: 164311446
• PubChem CID: 20116629

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.19947173
• LogD (pH = 7.4): 1.7014678
• Log P: 3.216432
• Molar Refractivity: 56.3126 cm^3
• Polarizability: 21.674366 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.354

Product Information

• Purity: 95%