methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate

C14H9F4N3O4 — CID 172532230

IUPACmethyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C(F)(F)F)ccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H9F4N3O4/c1-25-13(22)8-3-2-7(6-9(8)15)19-12-10(21(23)24)4-5-11(20-12)14(16,17)18/h2-6H,1H3,(H,19,20)
InChIKeyLWRUBZGMTMGHSI-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.68
Rot. Bonds4

About methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate

methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate (PubChem CID 172532230) has the molecular formula C14H9F4N3O4 and a molecular weight of 359.24 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate
PubChem CID172532230
Molecular FormulaC14H9F4N3O4
Molecular Weight359.24 g/mol
Exact Mass359.05
IUPAC Namemethyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C(F)(F)F)ccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H9F4N3O4/c1-25-13(22)8-3-2-7(6-9(8)15)19-12-10(21(23)24)4-5-11(20-12)14(16,17)18/h2-6H,1H3,(H,19,20)
InChIKeyLWRUBZGMTMGHSI-UHFFFAOYSA-N
XLogP3.68
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.68
H-Bond Donors ≤ 51
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

methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate
CID 114403475
N-(4-fluoro-3-methoxyphenyl)-6-hydrazinyl-3-nitropyridin-2-amine
CID 114841187
methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate
CID 171495729
6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid
CID 114403831
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid
CID 107793252
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate
CID 171599354
1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol
CID 67995001
2-(3,4-difluoroanilino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79874742
6-fluoro-N-[4-(methoxymethyl)phenyl]-3-nitropyridin-2-amine
CID 171495426
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid
CID 115321182

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate (CID 172532230) is methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C(F)(F)F)ccc2[N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate?
The InChIKey is LWRUBZGMTMGHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O4/c1-25-13(22)8-3-2-7(6-9(8)15)19-12-10(21(23)24)4-5-11(20-12)14(16,17)18/h2-6H,1H3,(H,19,20).
What are the key properties of methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate?
methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate has a molecular weight of 359.24 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 172532230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).