ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate

C10H7F5N2O5 — CID 134672833

IUPACethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(F)F)c([N+](=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C10H7F5N2O5/c1-2-21-9(18)5-7(22-10(13,14)15)6(17(19)20)4(3-16-5)8(11)12/h3,8H,2H2,1H3
InChIKeyXUQZTTDOISNAIE-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.00
Rot. Bonds5

About ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate

ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134672833) has the molecular formula C10H7F5N2O5 and a molecular weight of 330.17 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134672833
Molecular FormulaC10H7F5N2O5
Molecular Weight330.17 g/mol
Exact Mass330.03
IUPAC Nameethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(F)F)c([N+](=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C10H7F5N2O5/c1-2-21-9(18)5-7(22-10(13,14)15)6(17(19)20)4(3-16-5)8(11)12/h3,8H,2H2,1H3
InChIKeyXUQZTTDOISNAIE-UHFFFAOYSA-N
XLogP3.00
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677650
ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680855
5-(difluoromethyl)-2-methoxy-4-nitro-3-(trifluoromethoxy)pyridine
CID 134669706
ethyl 5-(difluoromethyl)-2-iodo-4-nitropyridine-3-carboxylate
CID 133101586
ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664146
ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134662340
ethyl 5-hydroxy-4-methyl-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680335
ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134670512
ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134670408
ethyl 4-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101681
ethyl 2-methyl-4-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662332
ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate
CID 133098678

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate (CID 134672833) is ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate is CCOC(=O)c1ncc(C(F)F)c([N+](=O)[O-])c1OC(F)(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is XUQZTTDOISNAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5N2O5/c1-2-21-9(18)5-7(22-10(13,14)15)6(17(19)20)4(3-16-5)8(11)12/h3,8H,2H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate?
ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 330.17 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134672833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).