ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate

C10H9F3N2O4 — CID 133104681

IUPACethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)nc1F
InChIInChI=1S/C10H9F3N2O4/c1-2-19-7(16)4-5-3-6(15(17)18)8(9(11)12)14-10(5)13/h3,9H,2,4H2,1H3
InChIKeyGKBBVOXSRNNHMS-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.17
Rot. Bonds5

About ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate

ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate (PubChem CID 133104681) has the molecular formula C10H9F3N2O4 and a molecular weight of 278.19 g/mol. Its IUPAC name is ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate
PubChem CID133104681
Molecular FormulaC10H9F3N2O4
Molecular Weight278.19 g/mol
Exact Mass278.05
IUPAC Nameethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)nc1F
InChIInChI=1S/C10H9F3N2O4/c1-2-19-7(16)4-5-3-6(15(17)18)8(9(11)12)14-10(5)13/h3,9H,2,4H2,1H3
InChIKeyGKBBVOXSRNNHMS-UHFFFAOYSA-N
XLogP2.17
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate
CID 134671091
ethyl 2-[6-(difluoromethyl)-2,5-difluoro-3-pyridinyl]acetate
CID 134661756
ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate
CID 133099876
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-nitro-4-pyridinyl]acetate
CID 133104496
5-(chloromethyl)-2-(difluoromethyl)-6-fluoro-3-nitropyridine
CID 130081475
ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134670850
ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate
CID 134667820
ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682803
ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate
CID 133105380
6-(difluoromethyl)-2-fluoro-5-nitropyridine-3-carboxamide
CID 118820529
ethyl 2-[4-(difluoromethyl)-2-fluoro-6-nitro-3-pyridinyl]acetate
CID 133104916
ethyl 2-[2-cyano-4-(difluoromethyl)-5-nitrophenyl]acetate
CID 134653703

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate (CID 133104681) is ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate is CCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)nc1F.
What is the InChIKey of ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate?
The InChIKey is GKBBVOXSRNNHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4/c1-2-19-7(16)4-5-3-6(15(17)18)8(9(11)12)14-10(5)13/h3,9H,2,4H2,1H3.
What are the key properties of ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate?
ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate has a molecular weight of 278.19 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate is sourced from PubChem (CID 133104681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).