3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol hydrochloride

• Catalog: OFC188416208
• CAS: 188416-20-8
• Category: Fluorinated Pyrimidines
• Synonyms: (alphaR,betaR)-rel-6-Chloro-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol
• Purity: 98%
• MDL Number: MFCD11113103

• IUPAC Name: 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
• InChI: InChI=1S/C16H13ClF3N5O.ClH/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19;/h2-4,6-9,26H,5H2,1H3;1H
• InChI Key: ISUMRMYBGZGUMY-UHFFFAOYSA-N
• Isomeric SMILES: CC(C1=C(C(=NC=N1)Cl)F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O.Cl
• EC Number: 639-694-0

• Molecular Formula: C16H14Cl2F3N5O
• Molecular Weight: 420.22
• Storage: Sealed in dry, store in freezer, under -20 °C

• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 419.0527500 g/mol
• Monoisotopic Mass: 419.0527500 g/mol
• Topological Polar Surface Area: 76.7Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 481