ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate

C11H9F5N2O5 — CID 134682803

IUPACethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)c(OC(F)(F)F)n1
InChIInChI=1S/C11H9F5N2O5/c1-2-22-7(19)4-5-3-6(18(20)21)8(9(12)13)10(17-5)23-11(14,15)16/h3,9H,2,4H2,1H3
InChIKeyDEIPCTDDFQLYOS-UHFFFAOYSA-N
MW344.19 g/mol
LogP2.93
Rot. Bonds6

About ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate

ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134682803) has the molecular formula C11H9F5N2O5 and a molecular weight of 344.19 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134682803
Molecular FormulaC11H9F5N2O5
Molecular Weight344.19 g/mol
Exact Mass344.04
IUPAC Nameethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)c(OC(F)(F)F)n1
InChIInChI=1S/C11H9F5N2O5/c1-2-22-7(19)4-5-3-6(18(20)21)8(9(12)13)10(17-5)23-11(14,15)16/h3,9H,2,4H2,1H3
InChIKeyDEIPCTDDFQLYOS-UHFFFAOYSA-N
XLogP2.93
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.93
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

[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134682904
ethyl 2-[6-iodo-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664758
ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate
CID 133104681
2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid
CID 133098992
ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134672629
ethyl 2-[5-amino-4-(aminomethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133086133
ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134658943
ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate
CID 133099876
ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
CID 133107228
ethyl 2-[2-fluoro-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665024
ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134679428
methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134675383

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134682803) is ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)c(OC(F)(F)F)n1.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is DEIPCTDDFQLYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5N2O5/c1-2-22-7(19)4-5-3-6(18(20)21)8(9(12)13)10(17-5)23-11(14,15)16/h3,9H,2,4H2,1H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 344.19 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134682803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).