1-[1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2,2,2-trifluoroethan-1-one

• ChemBase ID: 41949
• Molecular Formular: C14H11BrF3NO
• Molecular Mass: 346.1424496
• Monoisotopic Mass: 344.99761064
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)Br)C)C(=O)C(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)n1c(C)cc(c1C)C(=O)C(F)(F)F
• InChI: InChI=1S/C14H11BrF3NO/c1-8-7-12(13(20)14(16,17)18)9(2)19(8)11-5-3-10(15)4-6-11/h3-7H,1-2H3
• InChIKey: VVIKNKIEZZBOOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone
• Synonyms: 1-[1-(4-Bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2,2,2-trifluoro-1-ethanone

Database IDs

• CAS Number: 95337-69-2
• MDL Number: MFCD00268899
• PubChem SID: 162046712
• PubChem CID: 1716411

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8024
• LogD (pH = 7.4): 3.8024
• Log P: 3.8024
• Molar Refractivity: 85.1456 cm^3
• Polarizability: 27.753527 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 82 °C; 79-82°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%