4-(trifluoromethyl)pyrimidine

• ChemBase ID: 99507
• Molecular Formular: C5H3F3N2
• Molecular Mass: 148.0859296
• Monoisotopic Mass: 148.02483277
• SMILES: n1cnc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccncn1)(F)F
• InChI: InChI=1S/C5H3F3N2/c6-5(7,8)4-1-2-9-3-10-4/h1-3H
• InChIKey: BKDUWMJFLCNPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-(trifluoromethyl)pyrimidine
• Synonyms: 4-(Trifluoromethyl)pyrimidine

Database IDs

• PubChem SID: 162105319
• PubChem CID: 15074799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3134209
• LogD (pH = 7.4): 1.3134341
• Log P: 1.3134342
• Molar Refractivity: 28.324 cm^3
• Polarizability: 9.985749 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant