2-chloro-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 234325
• Molecular Formular: C10H11ClF3NO
• Molecular Mass: 253.6486496
• Monoisotopic Mass: 253.04812632
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)CC(F)(F)F
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)CC(F)(F)F)C
• InChI: InChI=1S/C10H11ClF3NO/c1-6-3-8(9(16)4-11)7(2)15(6)5-10(12,13)14/h3H,4-5H2,1-2H3
• InChIKey: NWRKQCMVUKGCER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl]ethanone

Database IDs

• MDL Number: MFCD05270015
• PubChem SID: 164290235
• PubChem CID: 2103138

CALCULATED PROPERTIES

• Acid pKa: 15.352694
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7260163
• LogD (pH = 7.4): 2.7260163
• Log P: 2.7260163
• Molar Refractivity: 56.619 cm^3
• Polarizability: 20.2438 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.235

Product Information

• Purity: 95%