2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide

C12H9F3N4O3 — CID 820097

IUPAC2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F3N4O3/c13-12(14,15)8-3-1-2-4-9(8)17-11(20)6-18-5-10(16-7-18)19(21)22/h1-5,7H,6H2,(H,17,20)
InChIKeySVNHFNRGLFWSNJ-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.45
Rot. Bonds4

About 2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide

2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 820097) has the molecular formula C12H9F3N4O3 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID820097
Molecular FormulaC12H9F3N4O3
Molecular Weight314.22 g/mol
Exact Mass314.06
IUPAC Name2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F3N4O3/c13-12(14,15)8-3-1-2-4-9(8)17-11(20)6-18-5-10(16-7-18)19(21)22/h1-5,7H,6H2,(H,17,20)
InChIKeySVNHFNRGLFWSNJ-UHFFFAOYSA-N
XLogP2.45
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide (CID 820097) is 2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(Cn1cnc([N+](=O)[O-])c1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SVNHFNRGLFWSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O3/c13-12(14,15)8-3-1-2-4-9(8)17-11(20)6-18-5-10(16-7-18)19(21)22/h1-5,7H,6H2,(H,17,20).
What are the key properties of 2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 314.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 820097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).