2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran

C12H10F3NO3 — CID 134951468

IUPAC2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C1=CC(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-11(2)9(6-12(13,14)15)8-5-7(16(17)18)3-4-10(8)19-11/h3-6H,1-2H3
InChIKeyZVIZGZWJFSNPBD-UHFFFAOYSA-N
MW273.21 g/mol
LogP3.71
Rot. Bonds1

About 2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran

2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran (PubChem CID 134951468) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran.

Molecular Properties

Compound Name2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran
PubChem CID134951468
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C1=CC(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-11(2)9(6-12(13,14)15)8-5-7(16(17)18)3-4-10(8)19-11/h3-6H,1-2H3
InChIKeyZVIZGZWJFSNPBD-UHFFFAOYSA-N
XLogP3.71
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-3-(2,2,2-trifluoroethylidene)-1-benzofuran?
The IUPAC name of 2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran (CID 134951468) is 2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran.
What is the SMILES notation for 2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran?
The canonical SMILES for 2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran is CC1(C)Oc2ccc([N+](=O)[O-])cc2C1=CC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran?
The InChIKey is ZVIZGZWJFSNPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-11(2)9(6-12(13,14)15)8-5-7(16(17)18)3-4-10(8)19-11/h3-6H,1-2H3.
What are the key properties of 2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran?
2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran has a molecular weight of 273.21 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-nitro-3-(2,2,2-trifluoroethylidene)-1-benzofuran is sourced from PubChem (CID 134951468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).