5-(trifluoromethyl)pyrimidine

• ChemBase ID: 29781
• Molecular Formular: C5H3F3N2
• Molecular Mass: 148.0859296
• Monoisotopic Mass: 148.02483277
• SMILES: c1ncc(cn1)C(F)(F)F
• Canonical SMILES: FC(c1cncnc1)(F)F
• InChI: InChI=1S/C5H3F3N2/c6-5(7,8)4-1-9-3-10-2-4/h1-3H
• InChIKey: CPCHRGFQWZMVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 5-(trifluoromethyl)pyrimidine
• Synonyms: 5-(Trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 176214-12-3
• MDL Number: MFCD11100527
• PubChem SID: 160993088
• PubChem CID: 15273573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.92757964
• LogD (pH = 7.4): 0.9275839
• Log P: 0.92758393
• Molar Refractivity: 28.696 cm^3
• Polarizability: 9.983606 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%