2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide

C7H7F3N4O3 — CID 135833389

IUPAC2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide
SMILESO=C(NCCc1nc[nH]c1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C7H7F3N4O3/c8-7(9,10)6(15)11-2-1-4-5(14(16)17)13-3-12-4/h3H,1-2H2,(H,11,15)(H,12,13)
InChIKeyWKJLKFSYCLSXBJ-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.54
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide

2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide (PubChem CID 135833389) has the molecular formula C7H7F3N4O3 and a molecular weight of 252.15 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide
PubChem CID135833389
Molecular FormulaC7H7F3N4O3
Molecular Weight252.15 g/mol
Exact Mass252.05
IUPAC Name2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide
SMILESO=C(NCCc1nc[nH]c1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C7H7F3N4O3/c8-7(9,10)6(15)11-2-1-4-5(14(16)17)13-3-12-4/h3H,1-2H2,(H,11,15)(H,12,13)
InChIKeyWKJLKFSYCLSXBJ-UHFFFAOYSA-N
XLogP0.54
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.54
H-Bond Donors ≤ 52
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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Related Compounds

Histamine, 5-iodo-N-trifluoroacetyl-
CID 613398
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
2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 90073856
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
2-(4-Nitro-1H-imidazol-5-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 135502398
2-(5-Nitro-1h-imidazol-4-yl)-ethanamine
CID 135441538
Histamine, N-acetyl-5-nitro-
CID 135789702

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide (CID 135833389) is 2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide is O=C(NCCc1nc[nH]c1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide?
The InChIKey is WKJLKFSYCLSXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O3/c8-7(9,10)6(15)11-2-1-4-5(14(16)17)13-3-12-4/h3H,1-2H2,(H,11,15)(H,12,13).
What are the key properties of 2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide?
2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide has a molecular weight of 252.15 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 135833389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).