methyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate

C9H7F3O3 — CID 123849232

IUPACmethyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate
SMILESCOC(=O)C(=O)C1=CC(F)C(F)C=C1F
InChIInChI=1S/C9H7F3O3/c1-15-9(14)8(13)4-2-6(11)7(12)3-5(4)10/h2-3,6-7H,1H3
InChIKeyFENUBHMLRRXKLF-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.20
Rot. Bonds2

About methyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate

methyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate (PubChem CID 123849232) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is methyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate
PubChem CID123849232
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Namemethyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate
SMILESCOC(=O)C(=O)C1=CC(F)C(F)C=C1F
InChIInChI=1S/C9H7F3O3/c1-15-9(14)8(13)4-2-6(11)7(12)3-5(4)10/h2-3,6-7H,1H3
InChIKeyFENUBHMLRRXKLF-UHFFFAOYSA-N
XLogP1.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate?
The IUPAC name of methyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate (CID 123849232) is methyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate.
What is the SMILES notation for methyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate?
The canonical SMILES for methyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate is COC(=O)C(=O)C1=CC(F)C(F)C=C1F.
What is the InChIKey of methyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate?
The InChIKey is FENUBHMLRRXKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-15-9(14)8(13)4-2-6(11)7(12)3-5(4)10/h2-3,6-7H,1H3.
What are the key properties of methyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate?
methyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate has a molecular weight of 220.15 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate is sourced from PubChem (CID 123849232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).