2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine

C8H3F4NO4 — CID 13255697

IUPAC2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
SMILESO=[N+]([O-])c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C8H3F4NO4/c9-7(10)8(11,12)17-6-3-4(13(14)15)1-2-5(6)16-7/h1-3H
InChIKeyHFHAJBUXJRZUAZ-UHFFFAOYSA-N
MW253.11 g/mol
LogP2.55
Rot. Bonds1

About 2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine

2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine (PubChem CID 13255697) has the molecular formula C8H3F4NO4 and a molecular weight of 253.11 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
PubChem CID13255697
Molecular FormulaC8H3F4NO4
Molecular Weight253.11 g/mol
Exact Mass253.00
IUPAC Name2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
SMILESO=[N+]([O-])c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C8H3F4NO4/c9-7(10)8(11,12)17-6-3-4(13(14)15)1-2-5(6)16-7/h1-3H
InChIKeyHFHAJBUXJRZUAZ-UHFFFAOYSA-N
XLogP2.55
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol
CID 86089329
2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole
CID 54521392
2-ethyl-5-nitro-2-propyl-1,3-benzodioxole
CID 121011257
2,2-difluoro-7-nitro-1,4-benzoxazine
CID 139905823
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
(2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine
CID 97109474
2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide
CID 8928445
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
2,2-bis(methoxymethyl)-6-nitrochromen-3-ol
CID 142629975

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine?
The IUPAC name of 2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine (CID 13255697) is 2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine.
What is the SMILES notation for 2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine?
The canonical SMILES for 2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine is O=[N+]([O-])c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine?
The InChIKey is HFHAJBUXJRZUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4NO4/c9-7(10)8(11,12)17-6-3-4(13(14)15)1-2-5(6)16-7/h1-3H.
What are the key properties of 2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine?
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine has a molecular weight of 253.11 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine is sourced from PubChem (CID 13255697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).