1-(2,5-dihydro-1H-pyrrol-1-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 59425
• Molecular Formular: C6H6F3NO
• Molecular Mass: 165.1131496
• Monoisotopic Mass: 165.04014848
• SMILES: C(=O)(C(F)(F)F)N1CC=CC1
• Canonical SMILES: O=C(C(F)(F)F)N1CC=CC1
• InChI: InChI=1S/C6H6F3NO/c7-6(8,9)5(11)10-3-1-2-4-10/h1-2H,3-4H2
• InChIKey: LMPPMSXOYNPRQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dihydro-1H-pyrrol-1-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2,5-dihydropyrrol-1-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(Trifluoroacetyl)-2,5-dihydro-1H-pyrrole

Database IDs

• MDL Number: MFCD18064643
• PubChem SID: 162064188
• PubChem CID: 334666

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9050832
• LogD (pH = 7.4): 0.9050832
• Log P: 0.9050832
• Molar Refractivity: 33.6191 cm^3
• Polarizability: 11.645819 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false