4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole

C13H12F3N3O2 — CID 122155968

IUPAC4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole
SMILESCc1ncn(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1C
InChIInChI=1S/C13H12F3N3O2/c1-8-9(2)18(7-17-8)6-10-3-4-11(19(20)21)5-12(10)13(14,15)16/h3-5,7H,6H2,1-2H3
InChIKeyZMJJRKHIBQHPRR-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.48
Rot. Bonds3

About 4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole

4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole (PubChem CID 122155968) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole.

Molecular Properties

Compound Name4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole
PubChem CID122155968
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole
SMILESCc1ncn(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1C
InChIInChI=1S/C13H12F3N3O2/c1-8-9(2)18(7-17-8)6-10-3-4-11(19(20)21)5-12(10)13(14,15)16/h3-5,7H,6H2,1-2H3
InChIKeyZMJJRKHIBQHPRR-UHFFFAOYSA-N
XLogP3.48
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.48
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 4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole?
The IUPAC name of 4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole (CID 122155968) is 4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole.
What is the SMILES notation for 4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole?
The canonical SMILES for 4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole is Cc1ncn(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1C.
What is the InChIKey of 4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole?
The InChIKey is ZMJJRKHIBQHPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-8-9(2)18(7-17-8)6-10-3-4-11(19(20)21)5-12(10)13(14,15)16/h3-5,7H,6H2,1-2H3.
What are the key properties of 4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole?
4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole has a molecular weight of 299.25 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]imidazole is sourced from PubChem (CID 122155968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).