methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate

C8H3F3N4O4 — CID 14642573

IUPACmethyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate
SMILESCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H3F3N4O4/c1-19-8(16)2-3(9)4(10)6(13-14-12)5(11)7(2)15(17)18/h1H3
InChIKeyAUYWTHQWXTXLMT-UHFFFAOYSA-N
MW276.13 g/mol
LogP2.74
Rot. Bonds3

About methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate

methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate (PubChem CID 14642573) has the molecular formula C8H3F3N4O4 and a molecular weight of 276.13 g/mol. Its IUPAC name is methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate
PubChem CID14642573
Molecular FormulaC8H3F3N4O4
Molecular Weight276.13 g/mol
Exact Mass276.01
IUPAC Namemethyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate
SMILESCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H3F3N4O4/c1-19-8(16)2-3(9)4(10)6(13-14-12)5(11)7(2)15(17)18/h1H3
InChIKeyAUYWTHQWXTXLMT-UHFFFAOYSA-N
XLogP2.74
TPSA118.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-azido-2,3,5-trifluoro-6-nitrobenzoic acid
CID 14642576
1-azido-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 151071541
[2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 170651353
1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone
CID 14642570
4-azido-2,3,5,6-tetrafluoro-N-(trimethoxysilylmethyl)benzamide
CID 59753258
[4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 121370141
2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one
CID 175094225
2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 155383085
disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate
CID 159603376
4-azido-2,3,5,6-tetrafluoro-N-(5-methyl-4-oxohex-5-enyl)benzamide
CID 161278811
sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide
CID 162164554
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338

Frequently Asked Questions

What is the IUPAC name of methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate?
The IUPAC name of methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate (CID 14642573) is methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate.
What is the SMILES notation for methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate?
The canonical SMILES for methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate is COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1[N+](=O)[O-].
What is the InChIKey of methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate?
The InChIKey is AUYWTHQWXTXLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N4O4/c1-19-8(16)2-3(9)4(10)6(13-14-12)5(11)7(2)15(17)18/h1H3.
What are the key properties of methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate?
methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate has a molecular weight of 276.13 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate is sourced from PubChem (CID 14642573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).