methyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate

C9H4F6O4 — CID 14130494

IUPACmethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)oc(C(F)(F)F)cc1=O
InChIInChI=1S/C9H4F6O4/c1-18-7(17)5-3(16)2-4(8(10,11)12)19-6(5)9(13,14)15/h2H,1H3
InChIKeyORFVNUIUJSXIHQ-UHFFFAOYSA-N
MW290.12 g/mol
LogP2.46
Rot. Bonds1

About methyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate

methyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate (PubChem CID 14130494) has the molecular formula C9H4F6O4 and a molecular weight of 290.12 g/mol. Its IUPAC name is methyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate
PubChem CID14130494
Molecular FormulaC9H4F6O4
Molecular Weight290.12 g/mol
Exact Mass290.00
IUPAC Namemethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)oc(C(F)(F)F)cc1=O
InChIInChI=1S/C9H4F6O4/c1-18-7(17)5-3(16)2-4(8(10,11)12)19-6(5)9(13,14)15/h2H,1H3
InChIKeyORFVNUIUJSXIHQ-UHFFFAOYSA-N
XLogP2.46
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate
CID 133062247
methyl 4-hydroxy-2,6-bis(trifluoromethyl)benzoate
CID 134639096
methyl 4,9-dihydroxy-2-(trifluoromethyl)-4,9-dihydrobenzo[f][1]benzofuran-3-carboxylate
CID 141462761
methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
CID 15370697
5-acetyl-6-methyl-2-(trifluoromethyl)chromen-4-one
CID 161272821
methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134660816
methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate
CID 154645474
methyl 3,6-dichloro-2-(trifluoromethyl)benzoate
CID 167314115
dimethyl 2,5-dimethylfuran-3,4-dicarboxylate
CID 12706089
methyl 6-oxo-2-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 134666243
methyl 6-oxo-4-(trifluoromethoxy)-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 134664543
methyl 5-(naphthalen-1-ylmethyl)-4-phenyl-2-(trifluoromethyl)furan-3-carboxylate
CID 102335749

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate?
The IUPAC name of methyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate (CID 14130494) is methyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate?
The canonical SMILES for methyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate is COC(=O)c1c(C(F)(F)F)oc(C(F)(F)F)cc1=O.
What is the InChIKey of methyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate?
The InChIKey is ORFVNUIUJSXIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O4/c1-18-7(17)5-3(16)2-4(8(10,11)12)19-6(5)9(13,14)15/h2H,1H3.
What are the key properties of methyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate?
methyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate has a molecular weight of 290.12 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate is sourced from PubChem (CID 14130494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).