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

C8H8F4N4O3 — CID 90071683

IUPAC2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1cnc(CF)c1[N+](=O)[O-])NCC(F)(F)F
InChIInChI=1S/C8H8F4N4O3/c9-1-5-7(16(18)19)15(4-14-5)2-6(17)13-3-8(10,11)12/h4H,1-3H2,(H,13,17)
InChIKeyCXWSRPVEKXRINF-UHFFFAOYSA-N
MW284.17 g/mol
LogP0.94
Rot. Bonds5

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

2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 90071683) has the molecular formula C8H8F4N4O3 and a molecular weight of 284.17 g/mol. Its IUPAC name is 2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID90071683
Molecular FormulaC8H8F4N4O3
Molecular Weight284.17 g/mol
Exact Mass284.05
IUPAC Name2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1cnc(CF)c1[N+](=O)[O-])NCC(F)(F)F
InChIInChI=1S/C8H8F4N4O3/c9-1-5-7(16(18)19)15(4-14-5)2-6(17)13-3-8(10,11)12/h4H,1-3H2,(H,13,17)
InChIKeyCXWSRPVEKXRINF-UHFFFAOYSA-N
XLogP0.94
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 50.94
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'}

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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-[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
2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 90073856
[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-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 90071683) is 2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(Cn1cnc(CF)c1[N+](=O)[O-])NCC(F)(F)F.
What is the InChIKey of 2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is CXWSRPVEKXRINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N4O3/c9-1-5-7(16(18)19)15(4-14-5)2-6(17)13-3-8(10,11)12/h4H,1-3H2,(H,13,17).
What are the key properties of 2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 284.17 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 90071683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).