2-(trifluoromethyl)pyrimidin-5-ol

• ChemBase ID: 294343
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: Oc1cnc(C(F)(F)F)nc1
• Canonical SMILES: FC(c1ncc(cn1)O)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)4-9-1-3(11)2-10-4/h1-2,11H
• InChIKey: QPAXXIOBBIIATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrimidin-5-ol
• IUPAC Traditional name: 2-(trifluoromethyl)pyrimidin-5-ol
• Synonyms: 2-(Trifluoromethyl)pyrimidin-5-ol

Database IDs

• CAS Number: 100991-09-1
• MDL Number: MFCD10696944
• PubChem SID: 180679874
• PubChem CID: 13590680

CALCULATED PROPERTIES

• Acid pKa: 7.7066693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3373823
• LogD (pH = 7.4): 1.1729413
• Log P: 1.3399812
• Molar Refractivity: 30.3378 cm^3
• Polarizability: 10.73918 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%