2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

C14H15F5N4O3 — CID 88889309

IUPAC2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESC#CCCCCc1cn(CC(=O)NCC(F)(F)C(F)(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C14H15F5N4O3/c1-2-3-4-5-6-10-7-22(12(21-10)23(25)26)8-11(24)20-9-13(15,16)14(17,18)19/h1,7H,3-6,8-9H2,(H,20,24)
InChIKeyYATNAHKZIBJCCC-UHFFFAOYSA-N
MW382.29 g/mol
LogP2.45
Rot. Bonds9

About 2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (PubChem CID 88889309) has the molecular formula C14H15F5N4O3 and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide.

Molecular Properties

Compound Name2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
PubChem CID88889309
Molecular FormulaC14H15F5N4O3
Molecular Weight382.29 g/mol
Exact Mass382.11
IUPAC Name2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESC#CCCCCc1cn(CC(=O)NCC(F)(F)C(F)(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C14H15F5N4O3/c1-2-3-4-5-6-10-7-22(12(21-10)23(25)26)8-11(24)20-9-13(15,16)14(17,18)19/h1,7H,3-6,8-9H2,(H,20,24)
InChIKeyYATNAHKZIBJCCC-UHFFFAOYSA-N
XLogP2.45
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The IUPAC name of 2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (CID 88889309) is 2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide.
What is the SMILES notation for 2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The canonical SMILES for 2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide is C#CCCCCc1cn(CC(=O)NCC(F)(F)C(F)(F)F)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The InChIKey is YATNAHKZIBJCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F5N4O3/c1-2-3-4-5-6-10-7-22(12(21-10)23(25)26)8-11(24)20-9-13(15,16)14(17,18)19/h1,7H,3-6,8-9H2,(H,20,24).
What are the key properties of 2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide has a molecular weight of 382.29 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide is sourced from PubChem (CID 88889309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).