2-chloro-1-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}ethan-1-one

• ChemBase ID: 232186
• Molecular Formular: C15H13ClF3NO
• Molecular Mass: 315.7180296
• Monoisotopic Mass: 315.06377638
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H13ClF3NO/c1-9-6-13(14(21)8-16)10(2)20(9)12-5-3-4-11(7-12)15(17,18)19/h3-7H,8H2,1-2H3
• InChIKey: DNYPNPGMOPUINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 314245-30-2
• MDL Number: MFCD01917466
• PubChem SID: 164288096
• PubChem CID: 2442229

CALCULATED PROPERTIES

• Acid pKa: 15.319796
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3732
• LogD (pH = 7.4): 3.3732
• Log P: 3.3732
• Molar Refractivity: 87.2395 cm^3
• Polarizability: 28.473951 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 4.747

Product Information

• Purity: 95%