bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium

C8H8F9N3O4S2 — CID 12983283

IUPACbis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium
SMILESC[n+]1ccn(CC(F)(F)F)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F3N2.C2F6NO4S2/c1-10-2-3-11(5-10)4-6(7,8)9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3,5H,4H2,1H3;/q+1;-1
InChIKeyOTFBMKDQIUZMQR-UHFFFAOYSA-N
MW445.29 g/mol
LogP1.93
Rot. Bonds3

About bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium

bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium (PubChem CID 12983283) has the molecular formula C8H8F9N3O4S2 and a molecular weight of 445.29 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium
PubChem CID12983283
Molecular FormulaC8H8F9N3O4S2
Molecular Weight445.29 g/mol
Exact Mass444.98
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium
SMILESC[n+]1ccn(CC(F)(F)F)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F3N2.C2F6NO4S2/c1-10-2-3-11(5-10)4-6(7,8)9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3,5H,4H2,1H3;/q+1;-1
InChIKeyOTFBMKDQIUZMQR-UHFFFAOYSA-N
XLogP1.93
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium (CID 12983283) is bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium is C[n+]1ccn(CC(F)(F)F)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium?
The InChIKey is OTFBMKDQIUZMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N2.C2F6NO4S2/c1-10-2-3-11(5-10)4-6(7,8)9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3,5H,4H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium has a molecular weight of 445.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2,2,2-trifluoroethyl)imidazol-1-ium is sourced from PubChem (CID 12983283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).