2-(chloromethyl)-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 242563
• Molecular Formular: C6H4ClF3N2O
• Molecular Mass: 212.5569696
• Monoisotopic Mass: 211.9964251
• SMILES: C(c1nc(nc(c1)O)CCl)(F)(F)F
• Canonical SMILES: ClCc1nc(O)cc(n1)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2O/c7-2-4-11-3(6(8,9)10)1-5(13)12-4/h1H,2H2,(H,11,12,13)
• InChIKey: NWBRQKOURFWXPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(chloromethyl)-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 2-(chloromethyl)-6-(trifluoromethyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD16988122
• PubChem SID: 164298473
• PubChem CID: 71757044

CALCULATED PROPERTIES

• Acid pKa: 11.236172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.744264
• LogD (pH = 7.4): 2.744203
• Log P: 2.7442648
• Molar Refractivity: 39.996 cm^3
• Polarizability: 14.456677 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.838

Product Information

• Purity: 95%