bis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol

C8H11F6N3O5S2 — CID 87475478

IUPACbis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol
SMILESCC(O)c1[nH]cc[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H10N2O.C2F6NO4S2/c1-5(9)6-7-3-4-8(6)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5,9H,1-2H3;/q;-1/p+1
InChIKeyVVHLULIJVLOYJO-UHFFFAOYSA-O
MW407.31 g/mol
LogP0.95
Rot. Bonds3

About bis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol

bis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol (PubChem CID 87475478) has the molecular formula C8H11F6N3O5S2 and a molecular weight of 407.31 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol
PubChem CID87475478
Molecular FormulaC8H11F6N3O5S2
Molecular Weight407.31 g/mol
Exact Mass407.00
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol
SMILESCC(O)c1[nH]cc[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H10N2O.C2F6NO4S2/c1-5(9)6-7-3-4-8(6)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5,9H,1-2H3;/q;-1/p+1
InChIKeyVVHLULIJVLOYJO-UHFFFAOYSA-O
XLogP0.95
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Ethylmethylimidazolium bis[(trifluoromethyl)sulfonyl]amide
CID 23118338
1-Butylimidazolium bis(trifluoromethylsulfonyl)imide
CID 87375297
Ethylmethylimidazolium bis(perfluoroethylsulfonyl) amide
CID 87392427
Butylmethyl-imidazolium-bis(trifluoromethanesulfonyl)amide
CID 87548738
Propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 87843225
1,2-Dimethylimidazolium bis((trifluoromethyl)sulfonyl)imide
CID 88212209
1-Ethyl-2-methylimidazolium bis((trifluoromethyl)sulfonyl)imide
CID 88380144
1-(2-Hydroxyethyl)-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)amide
CID 131742277
2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethan-1-ol hydrochloride
CID 165646117
1-(2-Hydroxypropyl)-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide
CID 129831390
2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethanol
CID 13542026
2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23144966

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol (CID 87475478) is bis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol is CC(O)c1[nH]cc[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol?
The InChIKey is VVHLULIJVLOYJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N2O.C2F6NO4S2/c1-5(9)6-7-3-4-8(6)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5,9H,1-2H3;/q;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol?
bis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol has a molecular weight of 407.31 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol is sourced from PubChem (CID 87475478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).