4-(trifluoromethyl)pyrimidine-2-carboxylic acid

• ChemBase ID: 262988
• Molecular Formular: C6H3F3N2O2
• Molecular Mass: 192.0954296
• Monoisotopic Mass: 192.01466201
• SMILES: n1c(C(=O)O)nccc1C(F)(F)F
• Canonical SMILES: OC(=O)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O2/c7-6(8,9)3-1-2-10-4(11-3)5(12)13/h1-2H,(H,12,13)
• InChIKey: RYIFBKCEVLTAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 4-(trifluoromethyl)pyrimidine-2-carboxylic acid
• Synonyms: 4-(trifluoromethyl)pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09802250
• PubChem SID: 164318898
• PubChem CID: 25324146

CALCULATED PROPERTIES

• Acid pKa: -1.2643273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5618987
• LogD (pH = 7.4): -2.0024526
• Log P: 1.5786477
• Molar Refractivity: 35.2411 cm^3
• Polarizability: 12.584736 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.996

Product Information

• Purity: 95%