1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole

C11H8F3N3O2 — CID 14450255

IUPAC1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole
SMILESCc1cc(-n2cnc(C(F)(F)F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N3O2/c1-7-4-8(2-3-9(7)17(18)19)16-5-10(15-6-16)11(12,13)14/h2-6H,1H3
InChIKeyXWAXYSWCPGJOIH-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.11
Rot. Bonds2

About 1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole

1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole (PubChem CID 14450255) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole
PubChem CID14450255
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole
SMILESCc1cc(-n2cnc(C(F)(F)F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N3O2/c1-7-4-8(2-3-9(7)17(18)19)16-5-10(15-6-16)11(12,13)14/h2-6H,1H3
InChIKeyXWAXYSWCPGJOIH-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 1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole (CID 14450255) is 1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole is Cc1cc(-n2cnc(C(F)(F)F)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole?
The InChIKey is XWAXYSWCPGJOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c1-7-4-8(2-3-9(7)17(18)19)16-5-10(15-6-16)11(12,13)14/h2-6H,1H3.
What are the key properties of 1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole?
1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)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 1-(3-methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 14450255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).