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

C11H8F3N3O2 — CID 58724287

IUPAC4-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]imidazole
SMILESCc1cn(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)cn1
InChIInChI=1S/C11H8F3N3O2/c1-7-5-16(6-15-7)10-3-2-8(17(18)19)4-9(10)11(12,13)14/h2-6H,1H3
InChIKeyAVXYEKFLGARSMO-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.11
Rot. Bonds2

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

4-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]imidazole (PubChem CID 58724287) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 4-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]imidazole.

Molecular Properties

Compound Name4-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]imidazole
PubChem CID58724287
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name4-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]imidazole
SMILESCc1cn(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)cn1
InChIInChI=1S/C11H8F3N3O2/c1-7-5-16(6-15-7)10-3-2-8(17(18)19)4-9(10)11(12,13)14/h2-6H,1H3
InChIKeyAVXYEKFLGARSMO-UHFFFAOYSA-N
XLogP3.11
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.11
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-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]imidazole?
The IUPAC name of 4-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]imidazole (CID 58724287) is 4-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]imidazole.
What is the SMILES notation for 4-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]imidazole?
The canonical SMILES for 4-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]imidazole is Cc1cn(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)cn1.
What is the InChIKey of 4-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]imidazole?
The InChIKey is AVXYEKFLGARSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c1-7-5-16(6-15-7)10-3-2-8(17(18)19)4-9(10)11(12,13)14/h2-6H,1H3.
What are the key properties of 4-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]imidazole?
4-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]imidazole has a molecular weight of 271.20 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]imidazole is sourced from PubChem (CID 58724287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).