methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate

C9H5F6NO4 — CID 134659863

IUPACmethyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)c(=O)[nH]c1OC(F)(F)F
InChIInChI=1S/C9H5F6NO4/c1-19-7(18)3-2-4(8(10,11)12)5(17)16-6(3)20-9(13,14)15/h2H,1H3,(H,16,17)
InChIKeyYBNJZARMAAOBPU-UHFFFAOYSA-N
MW305.13 g/mol
LogP2.08
Rot. Bonds2

About methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate

methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 134659863) has the molecular formula C9H5F6NO4 and a molecular weight of 305.13 g/mol. Its IUPAC name is methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID134659863
Molecular FormulaC9H5F6NO4
Molecular Weight305.13 g/mol
Exact Mass305.01
IUPAC Namemethyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)c(=O)[nH]c1OC(F)(F)F
InChIInChI=1S/C9H5F6NO4/c1-19-7(18)3-2-4(8(10,11)12)5(17)16-6(3)20-9(13,14)15/h2H,1H3,(H,16,17)
InChIKeyYBNJZARMAAOBPU-UHFFFAOYSA-N
XLogP2.08
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-oxo-2-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 134666243
methyl 2-(cyclopropylamino)-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 54168027
methyl 6-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134680790
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
methyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 134659856
propyl 2-(methylamino)-6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 54305610
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134660816
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
methyl 2-chloro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133054057
6-methoxy-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 134665696
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 134659863) is methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)c(=O)[nH]c1OC(F)(F)F.
What is the InChIKey of methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is YBNJZARMAAOBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO4/c1-19-7(18)3-2-4(8(10,11)12)5(17)16-6(3)20-9(13,14)15/h2H,1H3,(H,16,17).
What are the key properties of methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate has a molecular weight of 305.13 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 134659863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).