2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide

C9H8F6N4O3 — CID 90073856

IUPAC2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1CF)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F6N4O3/c10-1-5-7(19(21)22)17-4-18(5)2-6(20)16-3-8(11,12)9(13,14)15/h4H,1-3H2,(H,16,20)
InChIKeyLHEPUORCBBTMTH-UHFFFAOYSA-N
MW334.18 g/mol
LogP1.57
Rot. Bonds6

About 2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide

2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide (PubChem CID 90073856) has the molecular formula C9H8F6N4O3 and a molecular weight of 334.18 g/mol. Its IUPAC name is 2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide.

Molecular Properties

Compound Name2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
PubChem CID90073856
Molecular FormulaC9H8F6N4O3
Molecular Weight334.18 g/mol
Exact Mass334.05
IUPAC Name2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1CF)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F6N4O3/c10-1-5-7(19(21)22)17-4-18(5)2-6(20)16-3-8(11,12)9(13,14)15/h4H,1-3H2,(H,16,20)
InChIKeyLHEPUORCBBTMTH-UHFFFAOYSA-N
XLogP1.57
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 51.57
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'}

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Related Compounds

Histamine, 5-nitro-N-trifluoroacetyl-
CID 135833389
2-(4-ethynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 54675144
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-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 90071694
[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
[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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The IUPAC name of 2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide (CID 90073856) is 2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide.
What is the SMILES notation for 2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The canonical SMILES for 2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide is O=C(Cn1cnc([N+](=O)[O-])c1CF)NCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The InChIKey is LHEPUORCBBTMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6N4O3/c10-1-5-7(19(21)22)17-4-18(5)2-6(20)16-3-8(11,12)9(13,14)15/h4H,1-3H2,(H,16,20).
What are the key properties of 2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide has a molecular weight of 334.18 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide is sourced from PubChem (CID 90073856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).