2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 240781
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: c1(C(=O)C(F)(F)F)cn(cc1)C
• Canonical SMILES: Cn1ccc(c1)C(=O)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c1-11-3-2-5(4-11)6(12)7(8,9)10/h2-4H,1H3
• InChIKey: LLOAKDAUOWGUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD12924705
• PubChem SID: 164296691
• PubChem CID: 14968208

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9667821
• LogD (pH = 7.4): 1.9667821
• Log P: 1.9667821
• Molar Refractivity: 37.1265 cm^3
• Polarizability: 13.074295 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.395

Product Information

• Purity: 95%