[(5-bromo-2-fluorophenyl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 266807
• Molecular Formular: C10H11BrFN
• Molecular Mass: 244.1034432
• Monoisotopic Mass: 243.00588958
• SMILES: c1(c(ccc(c1)Br)F)CNCC=C
• Canonical SMILES: Fc1ccc(cc1CNCC=C)Br
• InChI: InChI=1S/C10H11BrFN/c1-2-5-13-7-8-6-9(11)3-4-10(8)12/h2-4,6,13H,1,5,7H2
• InChIKey: GVJOQRHTQSFLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-2-fluorophenyl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(5-bromo-2-fluorophenyl)methyl](prop-2-en-1-yl)amine
• Synonyms: [(5-bromo-2-fluorophenyl)methyl](prop-2-en-1-yl)amine

Database IDs

• MDL Number: MFCD11137989
• PubChem SID: 164322717
• PubChem CID: 28419754

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6138703
• LogD (pH = 7.4): 2.3456345
• Log P: 3.174299
• Molar Refractivity: 56.3079 cm^3
• Polarizability: 21.422024 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.29

Product Information

• Purity: 95%