2-{[(5-bromo-2-fluorophenyl)methyl]amino}ethan-1-ol

• ChemBase ID: 266746
• Molecular Formular: C9H11BrFNO
• Molecular Mass: 248.0921432
• Monoisotopic Mass: 247.0008042
• SMILES: c1(c(ccc(c1)Br)F)CNCCO
• Canonical SMILES: OCCNCc1cc(Br)ccc1F
• InChI: InChI=1S/C9H11BrFNO/c10-8-1-2-9(11)7(5-8)6-12-3-4-13/h1-2,5,12-13H,3-4,6H2
• InChIKey: NFRVFGLGQNTTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-bromo-2-fluorophenyl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(5-bromo-2-fluorophenyl)methyl]amino}ethanol
• Synonyms: 2-{[(5-bromo-2-fluorophenyl)methyl]amino}ethan-1-ol

Database IDs

• MDL Number: MFCD10692731
• PubChem SID: 164322656
• PubChem CID: 43085235

CALCULATED PROPERTIES

• Acid pKa: 15.601623
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.91143364
• LogD (pH = 7.4): 0.8062193
• Log P: 1.7529472
• Molar Refractivity: 53.4375 cm^3
• Polarizability: 20.565126 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.924

Product Information

• Purity: 95%