1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione

C7H7F3O3 — CID 139650141

IUPAC1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione
SMILESCOC=C(C(C)=O)C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O3/c1-4(11)5(3-13-2)6(12)7(8,9)10/h3H,1-2H3
InChIKeyZCVXLQNSDFAAPF-UHFFFAOYSA-N
MW196.12 g/mol
LogP1.24
Rot. Bonds3

About 1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione

1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione (PubChem CID 139650141) has the molecular formula C7H7F3O3 and a molecular weight of 196.12 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione
PubChem CID139650141
Molecular FormulaC7H7F3O3
Molecular Weight196.12 g/mol
Exact Mass196.03
IUPAC Name1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione
SMILESCOC=C(C(C)=O)C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O3/c1-4(11)5(3-13-2)6(12)7(8,9)10/h3H,1-2H3
InChIKeyZCVXLQNSDFAAPF-UHFFFAOYSA-N
XLogP1.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(Ethoxymethylene)pentane-2,4-dione
CID 240418
(3E)-4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 10997657
2,4-Pentanedione, 3-(ethoxymethylene)-1,1,1-trifluoro-
CID 4460492
3-(Ethoxymethylene)1,1,1-trifluropentan-2,4-dione
CID 6115942
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
CID 11665576
1,1,1,5,5,5-Hexafluoro-3-(isobutoxymethylene)-2,4-pentanedione
CID 13418451
2,4-Pentanedione, 3-(methoxymethylene)-
CID 5323718
3-(Ethoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 13418450
b,b-Bis(trifluoroacetyl)vinyl ether
CID 129741763
3-(Butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 134830607
(E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione
CID 134873560
3-(Butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 57195694

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione?
The IUPAC name of 1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione (CID 139650141) is 1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione.
What is the SMILES notation for 1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione?
The canonical SMILES for 1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione is COC=C(C(C)=O)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione?
The InChIKey is ZCVXLQNSDFAAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O3/c1-4(11)5(3-13-2)6(12)7(8,9)10/h3H,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione?
1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione has a molecular weight of 196.12 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(methoxymethylidene)pentane-2,4-dione is sourced from PubChem (CID 139650141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).