1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole

C6H8F3N3O2 — CID 118884261

IUPAC1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole
SMILESCN1C=C([N+](=O)[O-])N(C)C1C(F)(F)F
InChIInChI=1S/C6H8F3N3O2/c1-10-3-4(12(13)14)11(2)5(10)6(7,8)9/h3,5H,1-2H3
InChIKeyVFSLEDXNKXMKFR-UHFFFAOYSA-N
MW211.14 g/mol
LogP0.83
Rot. Bonds1

About 1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole

1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole (PubChem CID 118884261) has the molecular formula C6H8F3N3O2 and a molecular weight of 211.14 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole
PubChem CID118884261
Molecular FormulaC6H8F3N3O2
Molecular Weight211.14 g/mol
Exact Mass211.06
IUPAC Name1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole
SMILESCN1C=C([N+](=O)[O-])N(C)C1C(F)(F)F
InChIInChI=1S/C6H8F3N3O2/c1-10-3-4(12(13)14)11(2)5(10)6(7,8)9/h3,5H,1-2H3
InChIKeyVFSLEDXNKXMKFR-UHFFFAOYSA-N
XLogP0.83
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.83
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 1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole?
The IUPAC name of 1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole (CID 118884261) is 1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole.
What is the SMILES notation for 1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole?
The canonical SMILES for 1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole is CN1C=C([N+](=O)[O-])N(C)C1C(F)(F)F.
What is the InChIKey of 1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole?
The InChIKey is VFSLEDXNKXMKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O2/c1-10-3-4(12(13)14)11(2)5(10)6(7,8)9/h3,5H,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole?
1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole has a molecular weight of 211.14 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-2-(trifluoromethyl)-2H-imidazole is sourced from PubChem (CID 118884261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).