1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate

C75H80F24N18O30S4 — CID 158165190

About 1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate

1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 158165190) has the molecular formula C75H80F24N18O30S4 and a molecular weight of 2297.78 g/mol. Its IUPAC name is 1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 158165190
• Molecular Formula: C75H80F24N18O30S4
• Molecular Weight: 2297.78 g/mol
• Exact Mass: 2296.38
• IUPAC Name: 1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate
• SMILES: CCc1c([N+](=O)[O-])ncn1CC(=O)CCC(F)(F)C(F)(F)F.CCc1c([N+](=O)[O-])ncn1CC(=O)CCC(F)(F)F.CS(=O)(=O)OCc1c([N+](=O)[O-])ncn1CC(=O)CCC(F)(F)C(F)(F)F.CS(=O)(=O)OCc1c([N+](=O)[O-])ncn1CC(=O)CCC(F)(F)F.Cc1ccc(S(=O)(=O)OCc2c([N+](=O)[O-])ncn2CC(=O)CCC(F)(F)C(F)(F)F)cc1.Cc1ccc(S(=O)(=O)OCc2c([N+](=O)[O-])ncn2CC(=O)CCC(F)(F)F)cc1
• InChI: InChI=1S/C17H16F5N3O6S.C16H16F3N3O6S.C11H12F5N3O6S.C11H12F5N3O3.C10H12F3N3O6S.C10H12F3N3O3/c1-11-2-4-13(5-3-11)32(29,30)31-9-14-15(25(27)28)23-10-24(14)8-12(26)6-7-16(18,19)17(20,21)22;1-11-2-4-13(5-3-11)29(26,27)28-9-14-15(22(24)25)20-10-21(14)8-12(23)6-7-16(17,18)19;1-26(23,24)25-5-8-9(19(21)22)17-6-18(8)4-7(20)2-3-10(12,13)11(14,15)16;1-2-8-9(19(21)22)17-6-18(8)5-7(20)3-4-10(12,13)11(14,15)16;1-23(20,21)22-5-8-9(16(18)19)14-6-15(8)4-7(17)2-3-10(11,12)13;1-2-8-9(16(18)19)14-6-15(8)5-7(17)3-4-10(11,12)13/h2-5,10H,6-9H2,1H3;2-5,10H,6-9H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3
• InChIKey: FWTGEGGARODHGE-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 641.66 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 49
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2297.78
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of 1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate (CID 158165190) is 1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for 1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for 1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate is CCc1c([N+](=O)[O-])ncn1CC(=O)CCC(F)(F)C(F)(F)F.CCc1c([N+](=O)[O-])ncn1CC(=O)CCC(F)(F)F.CS(=O)(=O)OCc1c([N+](=O)[O-])ncn1CC(=O)CCC(F)(F)C(F)(F)F.CS(=O)(=O)OCc1c([N+](=O)[O-])ncn1CC(=O)CCC(F)(F)F.Cc1ccc(S(=O)(=O)OCc2c([N+](=O)[O-])ncn2CC(=O)CCC(F)(F)C(F)(F)F)cc1.Cc1ccc(S(=O)(=O)OCc2c([N+](=O)[O-])ncn2CC(=O)CCC(F)(F)F)cc1.

What is the InChIKey of 1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is FWTGEGGARODHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3O6S.C16H16F3N3O6S.C11H12F5N3O6S.C11H12F5N3O3.C10H12F3N3O6S.C10H12F3N3O3/c1-11-2-4-13(5-3-11)32(29,30)31-9-14-15(25(27)28)23-10-24(14)8-12(26)6-7-16(18,19)17(20,21)22;1-11-2-4-13(5-3-11)29(26,27)28-9-14-15(22(24)25)20-10-21(14)8-12(23)6-7-16(17,18)19;1-26(23,24)25-5-8-9(19(21)22)17-6-18(8)4-7(20)2-3-10(12,13)11(14,15)16;1-2-8-9(19(21)22)17-6-18(8)5-7(20)3-4-10(12,13)11(14,15)16;1-23(20,21)22-5-8-9(16(18)19)14-6-15(8)4-7(17)2-3-10(11,12)13;1-2-8-9(16(18)19)14-6-15(8)5-7(17)3-4-10(11,12)13/h2-5,10H,6-9H2,1H3;2-5,10H,6-9H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3.

What are the key properties of 1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate?

1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 2297.78 g/mol, XLogP of 14.63, 49 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 158165190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).