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

C10H9F3N2O4 — CID 133104696

IUPACethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c([N+](=O)[O-])ncc(C(F)F)c1F
InChIInChI=1S/C10H9F3N2O4/c1-2-19-7(16)3-5-8(11)6(9(12)13)4-14-10(5)15(17)18/h4,9H,2-3H2,1H3
InChIKeyMDWOPVZENSPNMG-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.17
Rot. Bonds5

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

ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate (PubChem CID 133104696) has the molecular formula C10H9F3N2O4 and a molecular weight of 278.19 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
PubChem CID133104696
Molecular FormulaC10H9F3N2O4
Molecular Weight278.19 g/mol
Exact Mass278.05
IUPAC Nameethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c([N+](=O)[O-])ncc(C(F)F)c1F
InChIInChI=1S/C10H9F3N2O4/c1-2-19-7(16)3-5-8(11)6(9(12)13)4-14-10(5)15(17)18/h4,9H,2-3H2,1H3
InChIKeyMDWOPVZENSPNMG-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-(difluoromethyl)-3-fluoro-2-nitro-4-pyridinyl]acetate
CID 133105114
ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664146
ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate
CID 133098653
ethyl 2-[2-(bromomethyl)-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104418
ethyl 2-[2-(difluoromethyl)-4-iodo-5-nitro-3-pyridinyl]acetate
CID 133101046
ethyl 2-[4-(difluoromethyl)-2-fluoro-6-nitro-3-pyridinyl]acetate
CID 133104916
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-nitro-4-pyridinyl]acetate
CID 133104496
ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate
CID 133098749
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate
CID 133105547
ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664857
ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661613
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate
CID 133105936

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate (CID 133104696) is ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate is CCOC(=O)Cc1c([N+](=O)[O-])ncc(C(F)F)c1F.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate?
The InChIKey is MDWOPVZENSPNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4/c1-2-19-7(16)3-5-8(11)6(9(12)13)4-14-10(5)15(17)18/h4,9H,2-3H2,1H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate?
ethyl 2-[5-(difluoromethyl)-4-fluoro-2-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-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate is sourced from PubChem (CID 133104696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).