2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole

C12H10F3N3O2 — CID 14450258

IUPAC2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole
SMILESCc1cn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c(C)n1
InChIInChI=1S/C12H10F3N3O2/c1-7-6-17(8(2)16-7)9-3-4-11(18(19)20)10(5-9)12(13,14)15/h3-6H,1-2H3
InChIKeyXQMVLYVRRYMESZ-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.42
Rot. Bonds2

About 2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole

2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole (PubChem CID 14450258) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole.

Molecular Properties

Compound Name2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole
PubChem CID14450258
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole
SMILESCc1cn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c(C)n1
InChIInChI=1S/C12H10F3N3O2/c1-7-6-17(8(2)16-7)9-3-4-11(18(19)20)10(5-9)12(13,14)15/h3-6H,1-2H3
InChIKeyXQMVLYVRRYMESZ-UHFFFAOYSA-N
XLogP3.42
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.42
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 2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole?
The IUPAC name of 2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole (CID 14450258) is 2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole.
What is the SMILES notation for 2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole?
The canonical SMILES for 2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole is Cc1cn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c(C)n1.
What is the InChIKey of 2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole?
The InChIKey is XQMVLYVRRYMESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-7-6-17(8(2)16-7)9-3-4-11(18(19)20)10(5-9)12(13,14)15/h3-6H,1-2H3.
What are the key properties of 2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole?
2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole has a molecular weight of 285.23 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazole is sourced from PubChem (CID 14450258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).