4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one

C8H6F3NO — CID 141358668

IUPAC4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one
SMILESO=C(C=CC(F)(F)F)n1cccc1
InChIInChI=1S/C8H6F3NO/c9-8(10,11)4-3-7(13)12-5-1-2-6-12/h1-6H
InChIKeyOJKSERKEPFQWTH-UHFFFAOYSA-N
MW189.14 g/mol
LogP2.25
Rot. Bonds1

About 4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one

4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one (PubChem CID 141358668) has the molecular formula C8H6F3NO and a molecular weight of 189.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one
PubChem CID141358668
Molecular FormulaC8H6F3NO
Molecular Weight189.14 g/mol
Exact Mass189.04
IUPAC Name4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one
SMILESO=C(C=CC(F)(F)F)n1cccc1
InChIInChI=1S/C8H6F3NO/c9-8(10,11)4-3-7(13)12-5-1-2-6-12/h1-6H
InChIKeyOJKSERKEPFQWTH-UHFFFAOYSA-N
XLogP2.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-Acetylpyrrole
CID 521947
1-(Trifluoroacetyl)pyrrole
CID 23352308
1-Acetyl-3-methylpyrrole
CID 12399782
1-(1H-Pyrrol-1-yl)propan-1-one
CID 11564473
N-Butanoylpyrrole
CID 12853317
1-(Trifluoromethyl)-1H-pyrrole
CID 18537696
N-hexafluoropropylazole
CID 24880292
N-(1,1,2,2-tetrafluoroethyl)azole
CID 24880293
N-difluoromethylazole
CID 63810483
N-pyrrolylketene
CID 101779369
1H-Pyrrole-1-carbaldehyde
CID 14359580
1-(Pentafluoropropionyl)pyrrole
CID 23352309

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one?
The IUPAC name of 4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one (CID 141358668) is 4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one is O=C(C=CC(F)(F)F)n1cccc1.
What is the InChIKey of 4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one?
The InChIKey is OJKSERKEPFQWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO/c9-8(10,11)4-3-7(13)12-5-1-2-6-12/h1-6H.
What are the key properties of 4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one?
4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one has a molecular weight of 189.14 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-pyrrol-1-ylbut-2-en-1-one is sourced from PubChem (CID 141358668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).