ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate

C11H9F5N2O5 — CID 134664146

IUPACethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c([N+](=O)[O-])ncc(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C11H9F5N2O5/c1-2-22-7(19)3-5-8(23-11(14,15)16)6(9(12)13)4-17-10(5)18(20)21/h4,9H,2-3H2,1H3
InChIKeyUKJCXIYKSNLLKU-UHFFFAOYSA-N
MW344.19 g/mol
LogP2.93
Rot. Bonds6

About ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate

ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134664146) has the molecular formula C11H9F5N2O5 and a molecular weight of 344.19 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134664146
Molecular FormulaC11H9F5N2O5
Molecular Weight344.19 g/mol
Exact Mass344.04
IUPAC Nameethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c([N+](=O)[O-])ncc(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C11H9F5N2O5/c1-2-22-7(19)3-5-8(23-11(14,15)16)6(9(12)13)4-17-10(5)18(20)21/h4,9H,2-3H2,1H3
InChIKeyUKJCXIYKSNLLKU-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

ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661613
ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
CID 133104696
ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664857
ethyl 2-[5-(difluoromethyl)-3-fluoro-2-nitro-4-pyridinyl]acetate
CID 133105114
ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659427
ethyl 2-[4-methoxy-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668278
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134681160
ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134671389
ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate
CID 133098653
5-(difluoromethyl)-3-fluoro-2-nitro-4-(trifluoromethoxy)pyridine
CID 134659642
ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134672833
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134664146) is ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1c([N+](=O)[O-])ncc(C(F)F)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is UKJCXIYKSNLLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5N2O5/c1-2-22-7(19)3-5-8(23-11(14,15)16)6(9(12)13)4-17-10(5)18(20)21/h4,9H,2-3H2,1H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-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)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134664146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).