2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran

C12H12F3NO4 — CID 129284485

IUPAC2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(OCC(F)(F)F)cc2O1
InChIInChI=1S/C12H12F3NO4/c1-11(2)5-7-3-8(16(17)18)10(4-9(7)20-11)19-6-12(13,14)15/h3-4H,5-6H2,1-2H3
InChIKeyWRNPFWAEBBITPZ-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.25
Rot. Bonds3

About 2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran

2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran (PubChem CID 129284485) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran.

Molecular Properties

Compound Name2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran
PubChem CID129284485
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(OCC(F)(F)F)cc2O1
InChIInChI=1S/C12H12F3NO4/c1-11(2)5-7-3-8(16(17)18)10(4-9(7)20-11)19-6-12(13,14)15/h3-4H,5-6H2,1-2H3
InChIKeyWRNPFWAEBBITPZ-UHFFFAOYSA-N
XLogP3.25
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran?
The IUPAC name of 2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran (CID 129284485) is 2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran.
What is the SMILES notation for 2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran?
The canonical SMILES for 2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran is CC1(C)Cc2cc([N+](=O)[O-])c(OCC(F)(F)F)cc2O1.
What is the InChIKey of 2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran?
The InChIKey is WRNPFWAEBBITPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-11(2)5-7-3-8(16(17)18)10(4-9(7)20-11)19-6-12(13,14)15/h3-4H,5-6H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran?
2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran has a molecular weight of 291.23 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran is sourced from PubChem (CID 129284485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).