2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

C16H15F5N4O3 — CID 54675145

IUPAC2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESC#CCCCCC#Cc1cn(CC(=O)NCC(F)(F)C(F)(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C16H15F5N4O3/c1-2-3-4-5-6-7-8-12-9-24(14(23-12)25(27)28)10-13(26)22-11-15(17,18)16(19,20)21/h1,9H,3-6,10-11H2,(H,22,26)
InChIKeyVRONWHZHVGNVKX-UHFFFAOYSA-N
MW406.31 g/mol
LogP2.65
Rot. Bonds8

About 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (PubChem CID 54675145) has the molecular formula C16H15F5N4O3 and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide.

Molecular Properties

Compound Name2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
PubChem CID54675145
Molecular FormulaC16H15F5N4O3
Molecular Weight406.31 g/mol
Exact Mass406.11
IUPAC Name2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESC#CCCCCC#Cc1cn(CC(=O)NCC(F)(F)C(F)(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C16H15F5N4O3/c1-2-3-4-5-6-7-8-12-9-24(14(23-12)25(27)28)10-13(26)22-11-15(17,18)16(19,20)21/h1,9H,3-6,10-11H2,(H,22,26)
InChIKeyVRONWHZHVGNVKX-UHFFFAOYSA-N
XLogP2.65
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 52.65
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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Related Compounds

N-Methyl-2-(5-methyl-2-nitro-1H-imidazol-1-yl)ethanimidic acid
CID 211788
2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 54675144
2-(4-hex-5-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 88889309
2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 162589803
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide
CID 166418536
2-(2-Nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide
CID 88889304
2-(4-Ethynyl-2-nitroimidazol-1-yl)acetamide
CID 88889310
N'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide
CID 176912036

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The IUPAC name of 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (CID 54675145) is 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide.
What is the SMILES notation for 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The canonical SMILES for 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide is C#CCCCCC#Cc1cn(CC(=O)NCC(F)(F)C(F)(F)F)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The InChIKey is VRONWHZHVGNVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N4O3/c1-2-3-4-5-6-7-8-12-9-24(14(23-12)25(27)28)10-13(26)22-11-15(17,18)16(19,20)21/h1,9H,3-6,10-11H2,(H,22,26).
What are the key properties of 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide has a molecular weight of 406.31 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide is sourced from PubChem (CID 54675145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).