methyl 5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

• ChemBase ID: 65688
• Molecular Formular: C10H7F3N2O2
• Molecular Mass: 244.1699896
• Monoisotopic Mass: 244.04596213
• SMILES: c1(cnc2c(c1)c(c[nH]2)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1c[nH]c2c1cc(cn2)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2/c1-17-9(16)7-4-15-8-6(7)2-5(3-14-8)10(11,12)13/h2-4H,1H3,(H,14,15)
• InChIKey: RVFKEFXJTGCINI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
• Synonyms: Methyl 5-(trifluoromethyl)-1H-pyrrolo-[2,3-b]pyridine-3-carboxylate; Methyl 5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD12962607
• PubChem SID: 162031427
• PubChem CID: 53412920

CALCULATED PROPERTIES

• Acid pKa: 11.287323
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1006184
• LogD (pH = 7.4): 2.1030357
• Log P: 2.103123
• Molar Refractivity: 52.9392 cm^3
• Polarizability: 19.679173 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false