1,1,1-trifluoro-4-hydroxybut-3-en-2-one

C4H3F3O2 — CID 28764950

IUPAC1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(C=CO)C(F)(F)F
InChIInChI=1S/C4H3F3O2/c5-4(6,7)3(9)1-2-8/h1-2,8H
InChIKeyDQEOAZIKGLMHJM-UHFFFAOYSA-N
MW140.06 g/mol
LogP1.19
Rot. Bonds1

About 1,1,1-trifluoro-4-hydroxybut-3-en-2-one

1,1,1-trifluoro-4-hydroxybut-3-en-2-one (PubChem CID 28764950) has the molecular formula C4H3F3O2 and a molecular weight of 140.06 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-hydroxybut-3-en-2-one
PubChem CID28764950
Molecular FormulaC4H3F3O2
Molecular Weight140.06 g/mol
Exact Mass140.01
IUPAC Name1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESO=C(C=CO)C(F)(F)F
InChIInChI=1S/C4H3F3O2/c5-4(6,7)3(9)1-2-8/h1-2,8H
InChIKeyDQEOAZIKGLMHJM-UHFFFAOYSA-N
XLogP1.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.06
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Pentafluoro-3-hydroxy-pent-2-en-1-one
CID 141324925
2-Hydroxyvinyl ketone
CID 86216687
Oxyvinyl ketone
CID 88375564
1,1,1-Trifluoro-4-hydroxy-3-butene-2-one
CID 15520216
(Z)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 141242527
(E)-1,1,1,3-tetrafluoro-4-hydroxybut-3-en-2-one
CID 173698588
1-Hydroxypenta-1,4-dien-3-one
CID 85773803
(1E,4E)-5-hydroxy-3-oxopenta-1,4-dien-1-olate
CID 101141300

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-hydroxybut-3-en-2-one (CID 28764950) is 1,1,1-trifluoro-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-hydroxybut-3-en-2-one is O=C(C=CO)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The InChIKey is DQEOAZIKGLMHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3O2/c5-4(6,7)3(9)1-2-8/h1-2,8H.
What are the key properties of 1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
1,1,1-trifluoro-4-hydroxybut-3-en-2-one has a molecular weight of 140.06 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 28764950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).