ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate

C10H8F4N2O5 — CID 134664857

IUPACethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc([N+](=O)[O-])c(OC(F)(F)F)c1F
InChIInChI=1S/C10H8F4N2O5/c1-2-20-6(17)3-5-4-15-9(16(18)19)8(7(5)11)21-10(12,13)14/h4H,2-3H2,1H3
InChIKeySAQWFMLKGZJDGV-UHFFFAOYSA-N
MW312.18 g/mol
LogP2.13
Rot. Bonds5

About ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate

ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134664857) has the molecular formula C10H8F4N2O5 and a molecular weight of 312.18 g/mol. Its IUPAC name is ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134664857
Molecular FormulaC10H8F4N2O5
Molecular Weight312.18 g/mol
Exact Mass312.04
IUPAC Nameethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc([N+](=O)[O-])c(OC(F)(F)F)c1F
InChIInChI=1S/C10H8F4N2O5/c1-2-20-6(17)3-5-4-15-9(16(18)19)8(7(5)11)21-10(12,13)14/h4H,2-3H2,1H3
InChIKeySAQWFMLKGZJDGV-UHFFFAOYSA-N
XLogP2.13
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 52.13
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-[4-methoxy-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668278
ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661613
ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664146
ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134671389
ethyl 4-methoxy-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670205
[4-methoxy-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]methanamine
CID 134677550
ethyl 2-[6-fluoro-5-(fluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134658523
ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
CID 133104696
ethyl 2-[5-(difluoromethyl)-3-fluoro-2-nitro-4-pyridinyl]acetate
CID 133105114
ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670328
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248
ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134664857) is ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1cnc([N+](=O)[O-])c(OC(F)(F)F)c1F.
What is the InChIKey of ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is SAQWFMLKGZJDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4N2O5/c1-2-20-6(17)3-5-4-15-9(16(18)19)8(7(5)11)21-10(12,13)14/h4H,2-3H2,1H3.
What are the key properties of ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 312.18 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134664857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).