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

C10H9F3N2O4 — CID 133104493

IUPACethyl 2-[5-(difluoromethyl)-6-fluoro-4-nitro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(F)c(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O4/c1-2-19-6(16)3-5-4-14-10(13)7(9(11)12)8(5)15(17)18/h4,9H,2-3H2,1H3
InChIKeyHASPJTQWVDKNIS-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.17
Rot. Bonds5

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

ethyl 2-[5-(difluoromethyl)-6-fluoro-4-nitro-3-pyridinyl]acetate (PubChem CID 133104493) has the molecular formula C10H9F3N2O4 and a molecular weight of 278.19 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-6-fluoro-4-nitro-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-6-fluoro-4-nitro-3-pyridinyl]acetate
PubChem CID133104493
Molecular FormulaC10H9F3N2O4
Molecular Weight278.19 g/mol
Exact Mass278.05
IUPAC Nameethyl 2-[5-(difluoromethyl)-6-fluoro-4-nitro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(F)c(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O4/c1-2-19-6(16)3-5-4-14-10(13)7(9(11)12)8(5)15(17)18/h4,9H,2-3H2,1H3
InChIKeyHASPJTQWVDKNIS-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-[3-(difluoromethyl)-2-fluoro-5-nitro-4-pyridinyl]acetate
CID 133104496
ethyl 2-[3-(difluoromethyl)-5-fluoro-4-nitro-2-pyridinyl]acetate
CID 133104912
ethyl 2-[4-(bromomethyl)-5-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 133104106
methyl 2-[5-(difluoromethyl)-6-iodo-4-nitro-3-pyridinyl]acetate
CID 133101538
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133103837
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-methoxy-4-pyridinyl]acetate
CID 133105260
ethyl 2-[5-bromo-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 134683897
ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate
CID 133104681
ethyl 2-[4,6-diamino-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134671707
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
[4-(difluoromethyl)-6-fluoro-5-nitro-3-pyridinyl]methanamine
CID 130081363

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-6-fluoro-4-nitro-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-6-fluoro-4-nitro-3-pyridinyl]acetate (CID 133104493) is ethyl 2-[5-(difluoromethyl)-6-fluoro-4-nitro-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-6-fluoro-4-nitro-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-6-fluoro-4-nitro-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(F)c(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-6-fluoro-4-nitro-3-pyridinyl]acetate?
The InChIKey is HASPJTQWVDKNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4/c1-2-19-6(16)3-5-4-14-10(13)7(9(11)12)8(5)15(17)18/h4,9H,2-3H2,1H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-6-fluoro-4-nitro-3-pyridinyl]acetate?
ethyl 2-[5-(difluoromethyl)-6-fluoro-4-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)-6-fluoro-4-nitro-3-pyridinyl]acetate is sourced from PubChem (CID 133104493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).