methyl 5-(trifluoromethyl)-1H-pyrrole-2-carboxylate

• ChemBase ID: 97663
• Molecular Formular: C7H6F3NO2
• Molecular Mass: 193.1232496
• Monoisotopic Mass: 193.0350631
• SMILES: [nH]1c(ccc1C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc([nH]1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO2/c1-13-6(12)4-2-3-5(11-4)7(8,9)10/h2-3,11H,1H3
• InChIKey: PQFWTUPLKUNQPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
• Synonyms: 2-(Methoxycarbonyl)-5-(trifluoromethyl)-1H-pyrrole; Methyl 5-(trifluoromethyl)-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 952182-25-1
• PubChem SID: 162084248
• PubChem CID: 45073280

CALCULATED PROPERTIES

• Acid pKa: 9.706378
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.774434
• LogD (pH = 7.4): 1.7725807
• Log P: 1.7744576
• Molar Refractivity: 38.5708 cm^3
• Polarizability: 13.934355 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant