[(5-bromo-2-fluorophenyl)methyl](2,2-dimethoxyethyl)amine

• ChemBase ID: 247801
• Molecular Formular: C11H15BrFNO2
• Molecular Mass: 292.1447032
• Monoisotopic Mass: 291.02701895
• SMILES: c1(c(ccc(c1)Br)F)CNCC(OC)OC
• Canonical SMILES: COC(CNCc1cc(Br)ccc1F)OC
• InChI: InChI=1S/C11H15BrFNO2/c1-15-11(16-2)7-14-6-8-5-9(12)3-4-10(8)13/h3-5,11,14H,6-7H2,1-2H3
• InChIKey: LXUDGWTUTDNEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-2-fluorophenyl)methyl](2,2-dimethoxyethyl)amine
• IUPAC Traditional name: [(5-bromo-2-fluorophenyl)methyl](2,2-dimethoxyethyl)amine
• Synonyms: [(5-bromo-2-fluorophenyl)methyl](2,2-dimethoxyethyl)amine

Database IDs

• MDL Number: MFCD12148400
• PubChem SID: 164303711
• PubChem CID: 60657395

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5861362
• LogD (pH = 7.4): 2.2524831
• Log P: 2.6749763
• Molar Refractivity: 63.9698 cm^3
• Polarizability: 25.015331 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.36

Product Information

• Purity: 95%