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

• ChemBase ID: 235549
• Molecular Formular: C15H15ClFNO
• Molecular Mass: 279.7371032
• Monoisotopic Mass: 279.08262001
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(c(cc1)C)F
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C15H15ClFNO/c1-9-4-5-12(7-14(9)17)18-10(2)6-13(11(18)3)15(19)8-16/h4-7H,8H2,1-3H3
• InChIKey: KAUMMPNJELYZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06340097
• PubChem SID: 164291459
• PubChem CID: 2125345

CALCULATED PROPERTIES

• Acid pKa: 15.319738
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0971
• LogD (pH = 7.4): 3.0971
• Log P: 3.0971
• Molar Refractivity: 86.5234 cm^3
• Polarizability: 28.819159 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.491

Product Information

• Purity: 95%