3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate

C12H12F4O4 — CID 175238767

IUPAC3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCCOC(=O)C1=CC=CC(C)(C(=O)OC(F)(F)F)C1F
InChIInChI=1S/C12H12F4O4/c1-3-19-9(17)7-5-4-6-11(2,8(7)13)10(18)20-12(14,15)16/h4-6,8H,3H2,1-2H3
InChIKeyIYKJEIFJLMWAOA-UHFFFAOYSA-N
MW296.22 g/mol
LogP2.45
Rot. Bonds3

About 3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate

3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate (PubChem CID 175238767) has the molecular formula C12H12F4O4 and a molecular weight of 296.22 g/mol. Its IUPAC name is 3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate
PubChem CID175238767
Molecular FormulaC12H12F4O4
Molecular Weight296.22 g/mol
Exact Mass296.07
IUPAC Name3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCCOC(=O)C1=CC=CC(C)(C(=O)OC(F)(F)F)C1F
InChIInChI=1S/C12H12F4O4/c1-3-19-9(17)7-5-4-6-11(2,8(7)13)10(18)20-12(14,15)16/h4-6,8H,3H2,1-2H3
InChIKeyIYKJEIFJLMWAOA-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate (CID 175238767) is 3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate is CCOC(=O)C1=CC=CC(C)(C(=O)OC(F)(F)F)C1F.
What is the InChIKey of 3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate?
The InChIKey is IYKJEIFJLMWAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O4/c1-3-19-9(17)7-5-4-6-11(2,8(7)13)10(18)20-12(14,15)16/h4-6,8H,3H2,1-2H3.
What are the key properties of 3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate?
3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate has a molecular weight of 296.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 175238767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).