4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid

C8H3F5N2O5 — CID 118805923

IUPAC4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)F)c([N+](=O)[O-])c(OC(F)(F)F)n1
InChIInChI=1S/C8H3F5N2O5/c9-5(10)2-1-3(7(16)17)14-6(4(2)15(18)19)20-8(11,12)13/h1,5H,(H,16,17)
InChIKeyMJYKGKFPCOZNSY-UHFFFAOYSA-N
MW302.11 g/mol
LogP2.52
Rot. Bonds4

About 4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid

4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid (PubChem CID 118805923) has the molecular formula C8H3F5N2O5 and a molecular weight of 302.11 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid
PubChem CID118805923
Molecular FormulaC8H3F5N2O5
Molecular Weight302.11 g/mol
Exact Mass302.00
IUPAC Name4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)F)c([N+](=O)[O-])c(OC(F)(F)F)n1
InChIInChI=1S/C8H3F5N2O5/c9-5(10)2-1-3(7(16)17)14-6(4(2)15(18)19)20-8(11,12)13/h1,5H,(H,16,17)
InChIKeyMJYKGKFPCOZNSY-UHFFFAOYSA-N
XLogP2.52
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbonyl chloride
CID 134670731
5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134677795
6-(difluoromethyl)-3-nitro-2-(trifluoromethoxy)pyridine-4-carbaldehyde
CID 134682914
6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134665188
4-(aminomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118801555
ethyl 4-methyl-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669478
5-(difluoromethyl)-2-fluoro-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134662164
2-[4-fluoro-5-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118804931
[5-(difluoromethyl)-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134678877
ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666796
4-(difluoromethyl)-6-methyl-5-nitropyridine-2-carbonyl chloride
CID 133099090
6-(chloromethyl)-4-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134672327

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid (CID 118805923) is 4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid is O=C(O)c1cc(C(F)F)c([N+](=O)[O-])c(OC(F)(F)F)n1.
What is the InChIKey of 4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid?
The InChIKey is MJYKGKFPCOZNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5N2O5/c9-5(10)2-1-3(7(16)17)14-6(4(2)15(18)19)20-8(11,12)13/h1,5H,(H,16,17).
What are the key properties of 4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid?
4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid has a molecular weight of 302.11 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 118805923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).