4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole

C5H4F3N3O2 — CID 135451983

IUPAC4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole
SMILESCc1nc(C(F)(F)F)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C5H4F3N3O2/c1-2-3(11(12)13)10-4(9-2)5(6,7)8/h1H3,(H,9,10)
InChIKeyWHLLGQISSMYOHB-UHFFFAOYSA-N
MW195.10 g/mol
LogP1.65
Rot. Bonds1

About 4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole

4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole (PubChem CID 135451983) has the molecular formula C5H4F3N3O2 and a molecular weight of 195.10 g/mol. Its IUPAC name is 4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole.

Molecular Properties

Compound Name4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole
PubChem CID135451983
Molecular FormulaC5H4F3N3O2
Molecular Weight195.10 g/mol
Exact Mass195.03
IUPAC Name4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole
SMILESCc1nc(C(F)(F)F)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C5H4F3N3O2/c1-2-3(11(12)13)10-4(9-2)5(6,7)8/h1H3,(H,9,10)
InChIKeyWHLLGQISSMYOHB-UHFFFAOYSA-N
XLogP1.65
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 51.65
H-Bond Donors ≤ 51
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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Related Compounds

4-Methyl-5-nitroimidazole
CID 86278103
2,4-Dimethyl-5-nitro-1H-imidazole
CID 135554430
4,5-dimethyl-2-nitro-1H-imidazole
CID 199884
2-Bromo-4-methyl-5-nitro-1H-imidazole
CID 135789694
2-Methyl-5-nitro-1H-imidazole-4-carbonitrile
CID 135404417
Imidazole, 4-trifluoromethyl-5-nitro-
CID 135547000
Imidazole, 2-methyl-5-trifluoromethyl-4-nitro-
CID 135679876
Imidazole2ethyl4methyl5nitro
CID 135789804
4-ethyl-2-methyl-5-nitro-1H-imidazole
CID 136006944
1,5-Dimethyl-4-nitro-2-(trifluoromethyl)imidazole
CID 68037234
CID 89035615
CID 89035615
4-(fluoromethyl)-5-nitro-1H-imidazole
CID 136402050

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole?
The IUPAC name of 4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole (CID 135451983) is 4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole.
What is the SMILES notation for 4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole?
The canonical SMILES for 4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole is Cc1nc(C(F)(F)F)[nH]c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole?
The InChIKey is WHLLGQISSMYOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2/c1-2-3(11(12)13)10-4(9-2)5(6,7)8/h1H3,(H,9,10).
What are the key properties of 4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole?
4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole has a molecular weight of 195.10 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-2-(trifluoromethyl)-1H-imidazole is sourced from PubChem (CID 135451983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).