3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride

• ChemBase ID: 288361
• Molecular Formular: C14H13Cl2F3N2O
• Molecular Mass: 353.1670296
• Monoisotopic Mass: 352.03570307
• SMILES: CC(O)(c1ccc(F)cc1F)C(c1ncnc(Cl)c1F)C.Cl
• Canonical SMILES: Fc1ccc(c(c1)F)C(C(c1ncnc(c1F)Cl)C)(O)C.Cl
• InChI: InChI=1S/C14H12ClF3N2O.ClH/c1-7(12-11(18)13(15)20-6-19-12)14(2,21)9-4-3-8(16)5-10(9)17;/h3-7,21H,1-2H3;1H
• InChIKey: KNFRQNVARBDXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride
• IUPAC Traditional name: 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride
• Synonyms: 3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride

Database IDs

• CAS Number: 188416-35-5
• PubChem SID: 180673892
• PubChem CID: 44181838

CALCULATED PROPERTIES

• Acid pKa: 13.396657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4609983
• LogD (pH = 7.4): 3.4610007
• Log P: 3.4610012
• Molar Refractivity: 73.7262 cm^3
• Polarizability: 27.260544 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%