ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate

C9H6F4N2O5 — CID 134659773

IUPACethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(F)(F)F)cc(F)nc1[N+](=O)[O-]
InChIInChI=1S/C9H6F4N2O5/c1-2-19-8(16)6-4(20-9(11,12)13)3-5(10)14-7(6)15(17)18/h3H,2H2,1H3
InChIKeyJKINJPBOJQCFPC-UHFFFAOYSA-N
MW298.15 g/mol
LogP2.20
Rot. Bonds4

About ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate

ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134659773) has the molecular formula C9H6F4N2O5 and a molecular weight of 298.15 g/mol. Its IUPAC name is ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134659773
Molecular FormulaC9H6F4N2O5
Molecular Weight298.15 g/mol
Exact Mass298.02
IUPAC Nameethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(F)(F)F)cc(F)nc1[N+](=O)[O-]
InChIInChI=1S/C9H6F4N2O5/c1-2-19-8(16)6-4(20-9(11,12)13)3-5(10)14-7(6)15(17)18/h3H,2H2,1H3
InChIKeyJKINJPBOJQCFPC-UHFFFAOYSA-N
XLogP2.20
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664905
ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670328
ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134666793
ethyl 4-(difluoromethyl)-2-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134669717
ethyl 2-methyl-4-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662332
ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134670204
ethyl 4-methyl-6-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134677654
ethyl 5-methyl-2-nitro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134682536
ethyl 4-methoxy-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670205
ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134662340
ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664857
ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134675576

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate (CID 134659773) is ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1c(OC(F)(F)F)cc(F)nc1[N+](=O)[O-].
What is the InChIKey of ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is JKINJPBOJQCFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4N2O5/c1-2-19-8(16)6-4(20-9(11,12)13)3-5(10)14-7(6)15(17)18/h3H,2H2,1H3.
What are the key properties of ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 298.15 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134659773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).