2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

C10H7F5N4O3 — CID 54675144

IUPAC2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESC#Cc1cn(CC(=O)NCC(F)(F)C(F)(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C10H7F5N4O3/c1-2-6-3-18(8(17-6)19(21)22)4-7(20)16-5-9(11,12)10(13,14)15/h1,3H,4-5H2,(H,16,20)
InChIKeySFRMWLWXXIZOLI-UHFFFAOYSA-N
MW326.18 g/mol
LogP1.09
Rot. Bonds5

About 2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (PubChem CID 54675144) has the molecular formula C10H7F5N4O3 and a molecular weight of 326.18 g/mol. Its IUPAC name is 2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide.

Molecular Properties

Compound Name2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
PubChem CID54675144
Molecular FormulaC10H7F5N4O3
Molecular Weight326.18 g/mol
Exact Mass326.04
IUPAC Name2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESC#Cc1cn(CC(=O)NCC(F)(F)C(F)(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C10H7F5N4O3/c1-2-6-3-18(8(17-6)19(21)22)4-7(20)16-5-9(11,12)10(13,14)15/h1,3H,4-5H2,(H,16,20)
InChIKeySFRMWLWXXIZOLI-UHFFFAOYSA-N
XLogP1.09
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 51.09
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitro-1H-imidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 389053
Imidazole-1-acetamide, 5-methyl-2-nitro-
CID 211787
Imidazole-1-acetamide, 5-ethyl-N-methyl-2-nitro-
CID 90185
N-Methyl-2-(5-methyl-2-nitro-1H-imidazol-1-yl)ethanimidic acid
CID 211788
2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 88889309
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-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 54675145
2-[4-(aminomethyl)imidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 106718109
1H-Imidazole-1-acetamide, 2-nitro-N-(2,2,3,3,3-pentafluoropropyl)-, labeled with fluorine-18
CID 112500504

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The IUPAC name of 2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (CID 54675144) is 2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide.
What is the SMILES notation for 2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The canonical SMILES for 2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide is C#Cc1cn(CC(=O)NCC(F)(F)C(F)(F)F)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The InChIKey is SFRMWLWXXIZOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5N4O3/c1-2-6-3-18(8(17-6)19(21)22)4-7(20)16-5-9(11,12)10(13,14)15/h1,3H,4-5H2,(H,16,20).
What are the key properties of 2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide has a molecular weight of 326.18 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide is sourced from PubChem (CID 54675144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).