2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 16736
• Molecular Formular: C14H13ClFNO
• Molecular Mass: 265.7105232
• Monoisotopic Mass: 265.06696994
• SMILES: n1(c2ccc(cc2)F)c(c(cc1C)C(=O)CCl)C
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(cc1)F)C
• InChI: InChI=1S/C14H13ClFNO/c1-9-7-13(14(18)8-15)10(2)17(9)12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3
• InChIKey: QNHMSVXIWDSTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone; 2-Chloro-1-[1-(4-fluoro-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-ethanone; 2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

Database IDs

• CAS Number: 304685-89-0
• MDL Number: MFCD01910944
• PubChem SID: 160980043
• PubChem CID: 1537098

CALCULATED PROPERTIES

• Acid pKa: 15.319803
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6299
• LogD (pH = 7.4): 2.6299
• Log P: 2.6299
• Molar Refractivity: 81.4822 cm^3
• Polarizability: 27.05669 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.992

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%