2-(trifluoromethyl)pyrimidine

• ChemBase ID: 117110
• Molecular Formular: C5H3F3N2
• Molecular Mass: 148.0859296
• Monoisotopic Mass: 148.02483277
• SMILES: C(c1ncccn1)(F)(F)F
• Canonical SMILES: FC(c1ncccn1)(F)F
• InChI: InChI=1S/C5H3F3N2/c6-5(7,8)4-9-2-1-3-10-4/h1-3H
• InChIKey: BQDJLAWUTBCDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-(trifluoromethyl)pyrimidine
• Synonyms: 2-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD10698646
• PubChem SID: 162102009
• PubChem CID: 14007756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6194319
• LogD (pH = 7.4): 1.6194319
• Log P: 1.6194319
• Molar Refractivity: 28.3569 cm^3
• Polarizability: 9.989435 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.49876

Product Information

• Purity: 95%