2,4-bis(trifluoromethyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 38383
• Molecular Formular: C7H2F6N2O2
• Molecular Mass: 260.0933992
• Monoisotopic Mass: 260.00204663
• SMILES: c1(nc(c(cn1)C(=O)O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnc(nc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H2F6N2O2/c8-6(9,10)3-2(4(16)17)1-14-5(15-3)7(11,12)13/h1H,(H,16,17)
• InChIKey: RUHKDOFTFCXTBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(trifluoromethyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2,4-bis(trifluoromethyl)pyrimidine-5-carboxylic acid
• Synonyms: 2,4-Bis-(trifluoromethyl)pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 188781-46-6
• MDL Number: MFCD10697912
• PubChem SID: 161001690
• PubChem CID: 10539242

CALCULATED PROPERTIES

• Acid pKa: 3.6694958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6275728
• LogD (pH = 7.4): -0.897229
• Log P: 2.4569716
• Molar Refractivity: 41.2148 cm^3
• Polarizability: 14.4466095 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%