2-(trifluoromethyl)pyrimidine-4-carboxamide

• ChemBase ID: 100422
• Molecular Formular: C6H4F3N3O
• Molecular Mass: 191.1106696
• Monoisotopic Mass: 191.03064642
• SMILES: n1c(ccnc1C(F)(F)F)C(=O)N
• Canonical SMILES: NC(=O)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C6H4F3N3O/c7-6(8,9)5-11-2-1-3(12-5)4(10)13/h1-2H,(H2,10,13)
• InChIKey: LBNILUATVOCQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-(trifluoromethyl)pyrimidine-4-carboxamide
• Synonyms: 4-Carbamoyl-2-(trifluoromethyl)pyrimidine; 2-(Trifluoromethyl)pyrimidine-4-carboxamide; 2-(Trifluoromethyl)pyrimidine-4-carboxamide; 2-(三氟甲基)嘧啶-4-甲酰胺

Database IDs

• CAS Number: 914348-10-0
• MDL Number: MFCD05662689
• PubChem SID: 162086300
• PubChem CID: 17750126

CALCULATED PROPERTIES

• Acid pKa: 13.106018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78421754
• LogD (pH = 7.4): 0.784217
• Log P: 0.78421754
• Molar Refractivity: 37.0633 cm^3
• Polarizability: 12.989767 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%