azido 2,3,4,5,6-pentafluorobenzoate

C7F5N3O2 — CID 150537684

IUPACazido 2,3,4,5,6-pentafluorobenzoate
SMILES[N-]=[N+]=NOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7F5N3O2/c8-2-1(7(16)17-15-14-13)3(9)5(11)6(12)4(2)10
InChIKeyIFERYXHPKHPLJT-UHFFFAOYSA-N
MW253.09 g/mol
LogP2.76
Rot. Bonds2

About azido 2,3,4,5,6-pentafluorobenzoate

azido 2,3,4,5,6-pentafluorobenzoate (PubChem CID 150537684) has the molecular formula C7F5N3O2 and a molecular weight of 253.09 g/mol. Its IUPAC name is azido 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Nameazido 2,3,4,5,6-pentafluorobenzoate
PubChem CID150537684
Molecular FormulaC7F5N3O2
Molecular Weight253.09 g/mol
Exact Mass252.99
IUPAC Nameazido 2,3,4,5,6-pentafluorobenzoate
SMILES[N-]=[N+]=NOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7F5N3O2/c8-2-1(7(16)17-15-14-13)3(9)5(11)6(12)4(2)10
InChIKeyIFERYXHPKHPLJT-UHFFFAOYSA-N
XLogP2.76
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

CID 159924835
CID 159924835
[4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 121370141
[2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 170651353
4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate
CID 58361971
prop-2-enyl 2,3,4,5,6-pentafluorobenzoate
CID 606766
2,3,4,5-tetrafluorobenzoyl azide
CID 56933865
4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 160587439
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 155383085
bis(prop-2-enyl) 2,4,5,6-tetrafluorobenzene-1,3-dicarboxylate
CID 71338498
trimethylsilyl 1,3,4,5,6,7,8-heptafluoronaphthalene-2-carboxylate
CID 91743682
1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone
CID 14642570

Frequently Asked Questions

What is the IUPAC name of azido 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of azido 2,3,4,5,6-pentafluorobenzoate (CID 150537684) is azido 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for azido 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for azido 2,3,4,5,6-pentafluorobenzoate is [N-]=[N+]=NOC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of azido 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is IFERYXHPKHPLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F5N3O2/c8-2-1(7(16)17-15-14-13)3(9)5(11)6(12)4(2)10.
What are the key properties of azido 2,3,4,5,6-pentafluorobenzoate?
azido 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 253.09 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azido 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 150537684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).