2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C8H9F3N4O4 — CID 90071694

IUPAC2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1CO)NCC(F)(F)F
InChIInChI=1S/C8H9F3N4O4/c9-8(10,11)3-12-6(17)1-14-4-13-7(15(18)19)5(14)2-16/h4,16H,1-3H2,(H,12,17)
InChIKeyNPPMTQSAILVMKH-UHFFFAOYSA-N
MW282.18 g/mol
LogP-0.04
Rot. Bonds5

About 2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 90071694) has the molecular formula C8H9F3N4O4 and a molecular weight of 282.18 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID90071694
Molecular FormulaC8H9F3N4O4
Molecular Weight282.18 g/mol
Exact Mass282.06
IUPAC Name2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1CO)NCC(F)(F)F
InChIInChI=1S/C8H9F3N4O4/c9-8(10,11)3-12-6(17)1-14-4-13-7(15(18)19)5(14)2-16/h4,16H,1-3H2,(H,12,17)
InChIKeyNPPMTQSAILVMKH-UHFFFAOYSA-N
XLogP-0.04
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide
CID 90071682
2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 90071683
[5-Nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate
CID 90071722
[3-[2-(2,2-Difluoropropylamino)-2-oxoethyl]-5-nitroimidazol-4-yl]methyl methanesulfonate
CID 90071723
N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide
CID 90071753
[5-Nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate
CID 90071805
[1-[2-(2,2-Difluoropropylamino)-2-oxoethyl]-5-nitroimidazol-4-yl]methyl methanesulfonate
CID 90071812
2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 90073856
[5-Nitro-3-[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]imidazol-4-yl]methyl methanesulfonate
CID 117802873
2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 117802874
2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 117802876
[5-Nitro-1-[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]imidazol-4-yl]methyl methanesulfonate
CID 117803090

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 90071694) is 2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(Cn1cnc([N+](=O)[O-])c1CO)NCC(F)(F)F.
What is the InChIKey of 2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is NPPMTQSAILVMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O4/c9-8(10,11)3-12-6(17)1-14-4-13-7(15(18)19)5(14)2-16/h4,16H,1-3H2,(H,12,17).
What are the key properties of 2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 282.18 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 90071694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).