5,5,5-trifluoro-2-oxopent-3-enal

C5H3F3O2 — CID 175007710

IUPAC5,5,5-trifluoro-2-oxopent-3-enal
SMILESO=CC(=O)C=CC(F)(F)F
InChIInChI=1S/C5H3F3O2/c6-5(7,8)2-1-4(10)3-9/h1-3H
InChIKeyQAKGIZDKRIHKSD-UHFFFAOYSA-N
MW152.07 g/mol
LogP0.87
Rot. Bonds2

About 5,5,5-trifluoro-2-oxopent-3-enal

5,5,5-trifluoro-2-oxopent-3-enal (PubChem CID 175007710) has the molecular formula C5H3F3O2 and a molecular weight of 152.07 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-oxopent-3-enal.

Molecular Properties

Compound Name5,5,5-trifluoro-2-oxopent-3-enal
PubChem CID175007710
Molecular FormulaC5H3F3O2
Molecular Weight152.07 g/mol
Exact Mass152.01
IUPAC Name5,5,5-trifluoro-2-oxopent-3-enal
SMILESO=CC(=O)C=CC(F)(F)F
InChIInChI=1S/C5H3F3O2/c6-5(7,8)2-1-4(10)3-9/h1-3H
InChIKeyQAKGIZDKRIHKSD-UHFFFAOYSA-N
XLogP0.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.07
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5,5,5-trifluoropent-3-en-2-one
CID 162111874
4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate
CID 87154543
carbonic acid;1,1,1,4,4,4-hexafluorobut-2-ene
CID 160871889
(2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one
CID 51357228
(3E)-5,5,5-trifluoro-2-methylpenta-1,3-diene
CID 102247567
6,6,6-trifluorohexa-2,4-dienamide
CID 54073864
1,1,1-trifluoronon-2-en-4-one
CID 173295293
bis[(E)-3,3,3-trifluoroprop-1-enyl] carbonate
CID 87138013
(3E,5E)-2-oxohepta-3,5-dienal
CID 89374999
4,4,4-trifluoro-2,3-dioxobutanal
CID 167993212
(E)-1,1,1,5,5,5-hexafluoropent-3-en-2-imine
CID 134992734
2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid
CID 172893227

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-2-oxopent-3-enal?
The IUPAC name of 5,5,5-trifluoro-2-oxopent-3-enal (CID 175007710) is 5,5,5-trifluoro-2-oxopent-3-enal.
What is the SMILES notation for 5,5,5-trifluoro-2-oxopent-3-enal?
The canonical SMILES for 5,5,5-trifluoro-2-oxopent-3-enal is O=CC(=O)C=CC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-2-oxopent-3-enal?
The InChIKey is QAKGIZDKRIHKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3O2/c6-5(7,8)2-1-4(10)3-9/h1-3H.
What are the key properties of 5,5,5-trifluoro-2-oxopent-3-enal?
5,5,5-trifluoro-2-oxopent-3-enal has a molecular weight of 152.07 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-2-oxopent-3-enal is sourced from PubChem (CID 175007710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).