1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide

C9H13BF8N2 — CID 141212969

IUPAC1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
SMILESCCn1cc[n+](C)c1C.F[B-](F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H13N2.C2BF8/c1-4-9-6-5-8(3)7(9)2;4-1(5,2(6,7)8)3(9,10)11/h5-6H,4H2,1-3H3;/q+1;-1
InChIKeyIIIFURHIUNDKQB-UHFFFAOYSA-N
MW312.01 g/mol
LogP3.21
Rot. Bonds2

About 1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide

1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide (PubChem CID 141212969) has the molecular formula C9H13BF8N2 and a molecular weight of 312.01 g/mol. Its IUPAC name is 1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide.

Molecular Properties

Compound Name1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
PubChem CID141212969
Molecular FormulaC9H13BF8N2
Molecular Weight312.01 g/mol
Exact Mass312.10
IUPAC Name1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
SMILESCCn1cc[n+](C)c1C.F[B-](F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H13N2.C2BF8/c1-4-9-6-5-8(3)7(9)2;4-1(5,2(6,7)8)3(9,10)11/h5-6H,4H2,1-3H3;/q+1;-1
InChIKeyIIIFURHIUNDKQB-UHFFFAOYSA-N
XLogP3.21
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.01
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium
CID 89251299
1-ethyl-2,3-dimethylimidazol-3-ium;hexafluoroantimony(1-)
CID 160599976
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
CID 173037633
ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium
CID 87431141
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate
CID 134716206
1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate
CID 160570305
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-2,3-dimethylimidazol-3-ium)
CID 173104205
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The IUPAC name of 1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide (CID 141212969) is 1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide.
What is the SMILES notation for 1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The canonical SMILES for 1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide is CCn1cc[n+](C)c1C.F[B-](F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The InChIKey is IIIFURHIUNDKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2.C2BF8/c1-4-9-6-5-8(3)7(9)2;4-1(5,2(6,7)8)3(9,10)11/h5-6H,4H2,1-3H3;/q+1;-1.
What are the key properties of 1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide has a molecular weight of 312.01 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide is sourced from PubChem (CID 141212969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).