1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone

C6H6F3NO — CID 101265266

IUPAC1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(C1C=CCN1)C(F)(F)F
InChIInChI=1S/C6H6F3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-2,4,10H,3H2
InChIKeyOMMFBSZSXSTQAK-UHFFFAOYSA-N
MW165.11 g/mol
LogP0.65
Rot. Bonds1

About 1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone

1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 101265266) has the molecular formula C6H6F3NO and a molecular weight of 165.11 g/mol. Its IUPAC name is 1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone
PubChem CID101265266
Molecular FormulaC6H6F3NO
Molecular Weight165.11 g/mol
Exact Mass165.04
IUPAC Name1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(C1C=CCN1)C(F)(F)F
InChIInChI=1S/C6H6F3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-2,4,10H,3H2
InChIKeyOMMFBSZSXSTQAK-UHFFFAOYSA-N
XLogP0.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.11
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone (CID 101265266) is 1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone is O=C(C1C=CCN1)C(F)(F)F.
What is the InChIKey of 1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is OMMFBSZSXSTQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-2,4,10H,3H2.
What are the key properties of 1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone?
1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 165.11 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydro-1H-pyrrol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 101265266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).