ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate

C11H6F9NO5S — CID 10048578

IUPACethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C11H6F9NO5S/c1-2-25-8(22)6-4(9(12,13)14)3-5(21-7(6)10(15,16)17)26-27(23,24)11(18,19)20/h3H,2H2,1H3
InChIKeyAPWPBFDYQIBJMZ-UHFFFAOYSA-N
MW435.22 g/mol
LogP3.52
Rot. Bonds4

About ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate

ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate (PubChem CID 10048578) has the molecular formula C11H6F9NO5S and a molecular weight of 435.22 g/mol. Its IUPAC name is ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
PubChem CID10048578
Molecular FormulaC11H6F9NO5S
Molecular Weight435.22 g/mol
Exact Mass434.98
IUPAC Nameethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C11H6F9NO5S/c1-2-25-8(22)6-4(9(12,13)14)3-5(21-7(6)10(15,16)17)26-27(23,24)11(18,19)20/h3H,2H2,1H3
InChIKeyAPWPBFDYQIBJMZ-UHFFFAOYSA-N
XLogP3.52
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
CID 10336213
ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 11317157
ethyl 4-methoxy-6-propan-2-yloxy-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15063039
ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 154321389
methyl 2,4-bis(trifluoromethyl)-6-trimethylsilyloxypyridine-3-carboxylate
CID 10406262
ethyl 6-methoxy-4-propan-2-yloxy-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15063036
ethyl 3-hydroxy-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134667290
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate
CID 14387086
ethyl 2-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133084605
[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
CID 134590456
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate (CID 10048578) is ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
The InChIKey is APWPBFDYQIBJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F9NO5S/c1-2-25-8(22)6-4(9(12,13)14)3-5(21-7(6)10(15,16)17)26-27(23,24)11(18,19)20/h3H,2H2,1H3.
What are the key properties of ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate?
ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate has a molecular weight of 435.22 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate is sourced from PubChem (CID 10048578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).