3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid

C8H4F5NO4 — CID 134666248

IUPAC3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]c(OC(F)(F)F)cc(=O)c1C(F)F
InChIInChI=1S/C8H4F5NO4/c9-6(10)4-2(15)1-3(18-8(11,12)13)14-5(4)7(16)17/h1,6H,(H,14,15)(H,16,17)
InChIKeyBUATVLYQGGZGDJ-UHFFFAOYSA-N
MW273.11 g/mol
LogP1.91
Rot. Bonds3

About 3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid

3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid (PubChem CID 134666248) has the molecular formula C8H4F5NO4 and a molecular weight of 273.11 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
PubChem CID134666248
Molecular FormulaC8H4F5NO4
Molecular Weight273.11 g/mol
Exact Mass273.01
IUPAC Name3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]c(OC(F)(F)F)cc(=O)c1C(F)F
InChIInChI=1S/C8H4F5NO4/c9-6(10)4-2(15)1-3(18-8(11,12)13)14-5(4)7(16)17/h1,6H,(H,14,15)(H,16,17)
InChIKeyBUATVLYQGGZGDJ-UHFFFAOYSA-N
XLogP1.91
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
CID 118835212
3-(difluoromethyl)-4-methoxy-6-(trifluoromethoxy)-1H-pyridin-2-one
CID 134658855
4-chloro-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
CID 118821921
ethyl 3-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylate
CID 134660258
2-[3-(difluoromethyl)-6-methoxy-4-oxo-1H-pyridin-2-yl]acetic acid
CID 133103454
4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
CID 130085259
3-(difluoromethyl)-6-fluoro-4-oxo-1H-pyridine-2-carboxamide
CID 130079843
3-(difluoromethyl)-6-methyl-4-oxo-1H-pyridine-2-carbonyl chloride
CID 130084067
methyl 2-[3-methoxy-4-oxo-6-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134665717
3-(difluoromethyl)-6-fluoro-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134681070
2-amino-3-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 119013647
2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 130112222

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid (CID 134666248) is 3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid is O=C(O)c1[nH]c(OC(F)(F)F)cc(=O)c1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid?
The InChIKey is BUATVLYQGGZGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5NO4/c9-6(10)4-2(15)1-3(18-8(11,12)13)14-5(4)7(16)17/h1,6H,(H,14,15)(H,16,17).
What are the key properties of 3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid?
3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid has a molecular weight of 273.11 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 134666248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).