3-amino-2-[(2-chloro-6-fluorophenyl)methyl]propan-1-ol

• ChemBase ID: 284207
• Molecular Formular: C10H13ClFNO
• Molecular Mass: 217.6677232
• Monoisotopic Mass: 217.06696994
• SMILES: c1(CC(CN)CO)c(F)cccc1Cl
• Canonical SMILES: NCC(Cc1c(F)cccc1Cl)CO
• InChI: InChI=1S/C10H13ClFNO/c11-9-2-1-3-10(12)8(9)4-7(5-13)6-14/h1-3,7,14H,4-6,13H2
• InChIKey: FMSWKLRKGQECQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(2-chloro-6-fluorophenyl)methyl]propan-1-ol
• IUPAC Traditional name: 3-amino-2-[(2-chloro-6-fluorophenyl)methyl]propan-1-ol
• Synonyms: 3-amino-2-[(2-chloro-6-fluorophenyl)methyl]propan-1-ol

Database IDs

• MDL Number: MFCD09894892
• PubChem SID: 180669738
• PubChem CID: 24265039

CALCULATED PROPERTIES

• Acid pKa: 15.420998
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4552008
• LogD (pH = 7.4): -0.6732184
• Log P: 1.5488417
• Molar Refractivity: 55.2101 cm^3
• Polarizability: 21.332565 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.716

Product Information

• Purity: 95%