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

C9H7F3N2O4 — CID 133105165

IUPACmethyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1nc(F)cc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N2O4/c1-18-7(15)3-5-8(14(16)17)4(9(11)12)2-6(10)13-5/h2,9H,3H2,1H3
InChIKeyXDJWFEOGTAWQST-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.78
Rot. Bonds4

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

methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate (PubChem CID 133105165) has the molecular formula C9H7F3N2O4 and a molecular weight of 264.16 g/mol. Its IUPAC name is methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate
PubChem CID133105165
Molecular FormulaC9H7F3N2O4
Molecular Weight264.16 g/mol
Exact Mass264.04
IUPAC Namemethyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1nc(F)cc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N2O4/c1-18-7(15)3-5-8(14(16)17)4(9(11)12)2-6(10)13-5/h2,9H,3H2,1H3
InChIKeyXDJWFEOGTAWQST-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)-6-fluoro-5-nitro-2-pyridinyl]acetate
CID 133105164
methyl 2-[3-chloro-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 134685443
methyl 2-[4-(difluoromethyl)-6-fluoro-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 171029773
ethyl 2-[6-amino-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
CID 134661846
methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
CID 134670971
methyl 2-[5-(difluoromethyl)-3-iodo-6-nitro-2-pyridinyl]acetate
CID 133101665
methyl 2-[5-(difluoromethyl)-4-iodo-3-nitro-2-pyridinyl]acetate
CID 133101664
methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
CID 134670862
2-[4-(difluoromethyl)-6-methyl-3-nitro-2-pyridinyl]acetic acid
CID 118839869
methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate
CID 133103089
methyl 2-[4-(difluoromethyl)-5-fluoro-6-nitro-2-pyridinyl]acetate
CID 133104656
methyl 2-[3-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 133104038

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate (CID 133105165) is methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate is COC(=O)Cc1nc(F)cc(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate?
The InChIKey is XDJWFEOGTAWQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4/c1-18-7(15)3-5-8(14(16)17)4(9(11)12)2-6(10)13-5/h2,9H,3H2,1H3.
What are the key properties of methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate?
methyl 2-[4-(difluoromethyl)-6-fluoro-3-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-3-nitro-2-pyridinyl]acetate is sourced from PubChem (CID 133105165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).