methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate

C9H7F4NO4 — CID 134660816

IUPACmethyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)[nH]c(CF)cc1=O
InChIInChI=1S/C9H7F4NO4/c1-17-8(16)6-5(15)2-4(3-10)14-7(6)18-9(11,12)13/h2H,3H2,1H3,(H,14,15)
InChIKeyMFDFBAAOVWEOLT-UHFFFAOYSA-N
MW269.15 g/mol
LogP1.53
Rot. Bonds3

About methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate

methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate (PubChem CID 134660816) has the molecular formula C9H7F4NO4 and a molecular weight of 269.15 g/mol. Its IUPAC name is methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
PubChem CID134660816
Molecular FormulaC9H7F4NO4
Molecular Weight269.15 g/mol
Exact Mass269.03
IUPAC Namemethyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)[nH]c(CF)cc1=O
InChIInChI=1S/C9H7F4NO4/c1-17-8(16)6-5(15)2-4(3-10)14-7(6)18-9(11,12)13/h2H,3H2,1H3,(H,14,15)
InChIKeyMFDFBAAOVWEOLT-UHFFFAOYSA-N
XLogP1.53
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[5-(fluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134660865
methyl 6-oxo-2-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 134666243
methyl 4-(chloromethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134666654
methyl 2-[6-(fluoromethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134662054
6-(fluoromethyl)-2-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 130111986
methyl 6-(bromomethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylate
CID 134681374
methyl 6-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134680790
methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 134659863
6-(aminomethyl)-3-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one
CID 134663823
methyl 5-(chloromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134660680
methyl 5-methoxy-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134666527
methyl 6-oxo-4-(trifluoromethoxy)-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 134664543

Frequently Asked Questions

What is the IUPAC name of methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate (CID 134660816) is methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate is COC(=O)c1c(OC(F)(F)F)[nH]c(CF)cc1=O.
What is the InChIKey of methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate?
The InChIKey is MFDFBAAOVWEOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO4/c1-17-8(16)6-5(15)2-4(3-10)14-7(6)18-9(11,12)13/h2H,3H2,1H3,(H,14,15).
What are the key properties of methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate?
methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate has a molecular weight of 269.15 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(fluoromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 134660816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).