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

C10H13BF7N3 — CID 89251299

IUPACcyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium
SMILESCCn1cc[n+](C)c1C.N#C[B-](F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H13N2.C3BF7N/c1-4-9-6-5-8(3)7(9)2;5-2(6,3(7,8)9)4(10,11)1-12/h5-6H,4H2,1-3H3;/q+1;-1
InChIKeyQNPKTYKPDPTUJO-UHFFFAOYSA-N
MW319.03 g/mol
LogP2.81
Rot. Bonds2

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

cyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium (PubChem CID 89251299) has the molecular formula C10H13BF7N3 and a molecular weight of 319.03 g/mol. Its IUPAC name is cyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium.

Molecular Properties

Compound Namecyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium
PubChem CID89251299
Molecular FormulaC10H13BF7N3
Molecular Weight319.03 g/mol
Exact Mass319.11
IUPAC Namecyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium
SMILESCCn1cc[n+](C)c1C.N#C[B-](F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H13N2.C3BF7N/c1-4-9-6-5-8(3)7(9)2;5-2(6,3(7,8)9)4(10,11)1-12/h5-6H,4H2,1-3H3;/q+1;-1
InChIKeyQNPKTYKPDPTUJO-UHFFFAOYSA-N
XLogP2.81
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.03
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 141212969
1-ethyl-2,3-dimethylimidazol-3-ium;hexafluoroantimony(1-)
CID 160599976
1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate
CID 160570305
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile
CID 101343661
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-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

Frequently Asked Questions

What is the IUPAC name of cyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium?
The IUPAC name of cyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium (CID 89251299) is cyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium.
What is the SMILES notation for cyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium?
The canonical SMILES for cyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium is CCn1cc[n+](C)c1C.N#C[B-](F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of cyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium?
The InChIKey is QNPKTYKPDPTUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2.C3BF7N/c1-4-9-6-5-8(3)7(9)2;5-2(6,3(7,8)9)4(10,11)1-12/h5-6H,4H2,1-3H3;/q+1;-1.
What are the key properties of cyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium?
cyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium has a molecular weight of 319.03 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium is sourced from PubChem (CID 89251299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).