1,1,1-trifluoropenta-3,4-dien-2-one

C5H3F3O — CID 12772882

IUPAC1,1,1-trifluoropenta-3,4-dien-2-one
SMILESC=C=CC(=O)C(F)(F)F
InChIInChI=1S/C5H3F3O/c1-2-3-4(9)5(6,7)8/h3H,1H2
InChIKeyDXPUVYYJJRCYJB-UHFFFAOYSA-N
MW136.07 g/mol
LogP1.46
Rot. Bonds1

About 1,1,1-trifluoropenta-3,4-dien-2-one

1,1,1-trifluoropenta-3,4-dien-2-one (PubChem CID 12772882) has the molecular formula C5H3F3O and a molecular weight of 136.07 g/mol. Its IUPAC name is 1,1,1-trifluoropenta-3,4-dien-2-one.

Molecular Properties

Compound Name1,1,1-trifluoropenta-3,4-dien-2-one
PubChem CID12772882
Molecular FormulaC5H3F3O
Molecular Weight136.07 g/mol
Exact Mass136.01
IUPAC Name1,1,1-trifluoropenta-3,4-dien-2-one
SMILESC=C=CC(=O)C(F)(F)F
InChIInChI=1S/C5H3F3O/c1-2-3-4(9)5(6,7)8/h3H,1H2
InChIKeyDXPUVYYJJRCYJB-UHFFFAOYSA-N
XLogP1.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.07
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropenta-3,4-dien-2-one?
The IUPAC name of 1,1,1-trifluoropenta-3,4-dien-2-one (CID 12772882) is 1,1,1-trifluoropenta-3,4-dien-2-one.
What is the SMILES notation for 1,1,1-trifluoropenta-3,4-dien-2-one?
The canonical SMILES for 1,1,1-trifluoropenta-3,4-dien-2-one is C=C=CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropenta-3,4-dien-2-one?
The InChIKey is DXPUVYYJJRCYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3O/c1-2-3-4(9)5(6,7)8/h3H,1H2.
What are the key properties of 1,1,1-trifluoropenta-3,4-dien-2-one?
1,1,1-trifluoropenta-3,4-dien-2-one has a molecular weight of 136.07 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropenta-3,4-dien-2-one is sourced from PubChem (CID 12772882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).