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

C9H7F3N2O4 — CID 133105164

IUPACmethyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(F)F)c([N+](=O)[O-])c(F)n1
InChIInChI=1S/C9H7F3N2O4/c1-18-6(15)3-4-2-5(8(10)11)7(14(16)17)9(12)13-4/h2,8H,3H2,1H3
InChIKeyXANSFVGIRYMREQ-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.78
Rot. Bonds4

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

methyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate (PubChem CID 133105164) has the molecular formula C9H7F3N2O4 and a molecular weight of 264.16 g/mol. Its IUPAC name is methyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate
PubChem CID133105164
Molecular FormulaC9H7F3N2O4
Molecular Weight264.16 g/mol
Exact Mass264.04
IUPAC Namemethyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(F)F)c([N+](=O)[O-])c(F)n1
InChIInChI=1S/C9H7F3N2O4/c1-18-6(15)3-4-2-5(8(10)11)7(14(16)17)9(12)13-4/h2,8H,3H2,1H3
InChIKeyXANSFVGIRYMREQ-UHFFFAOYSA-N
XLogP1.78
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 51.78
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

methyl 2-[4-(difluoromethyl)-5-fluoro-6-nitro-2-pyridinyl]acetate
CID 133104656
methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate
CID 133105165
methyl 2-[4-chloro-6-(difluoromethyl)-5-nitro-2-pyridinyl]acetate
CID 134670969
methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134673326
methyl 2-[5-amino-6-(aminomethyl)-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134684597
methyl 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 133103785
methyl 2-[4-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 134685052
methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134675383
methyl 2-[6-bromo-4-(difluoromethyl)-5-methyl-2-pyridinyl]acetate
CID 134675916
methyl 2-[6-fluoro-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134680834
methyl 2-[6-bromo-4-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 134685061
methyl 2-[5-amino-4-(difluoromethyl)-6-methoxy-2-pyridinyl]acetate
CID 134683250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate (CID 133105164) is methyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate is COC(=O)Cc1cc(C(F)F)c([N+](=O)[O-])c(F)n1.
What is the InChIKey of methyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate?
The InChIKey is XANSFVGIRYMREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4/c1-18-6(15)3-4-2-5(8(10)11)7(14(16)17)9(12)13-4/h2,8H,3H2,1H3.
What are the key properties of methyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate?
methyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate has a molecular weight of 264.16 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate is sourced from PubChem (CID 133105164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).