1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide

C12H18BF9N2O — CID 87164260

IUPAC1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide
SMILESCCCCn1cc[n+](C)c1.CO[B-](C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H15N2.C4H3BF9O/c1-3-4-5-10-7-6-9(2)8-10;1-15-5(2(6,7)8,3(9,10)11)4(12,13)14/h6-8H,3-5H2,1-2H3;1H3/q+1;-1
InChIKeyNYBGDUBIELYDEL-UHFFFAOYSA-N
MW388.08 g/mol
LogP4.00
Rot. Bonds4

About 1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide

1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide (PubChem CID 87164260) has the molecular formula C12H18BF9N2O and a molecular weight of 388.08 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide
PubChem CID87164260
Molecular FormulaC12H18BF9N2O
Molecular Weight388.08 g/mol
Exact Mass388.14
IUPAC Name1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide
SMILESCCCCn1cc[n+](C)c1.CO[B-](C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H15N2.C4H3BF9O/c1-3-4-5-10-7-6-9(2)8-10;1-15-5(2(6,7)8,3(9,10)11)4(12,13)14/h6-8H,3-5H2,1-2H3;1H3/q+1;-1
InChIKeyNYBGDUBIELYDEL-UHFFFAOYSA-N
XLogP4.00
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.08
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
magnesium;1-butyl-3-methylimidazol-3-ium;hydride;trifluoromethanesulfonic acid
CID 175115848
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-butyl-3-methylimidazol-3-ium;ethanol;hexafluorophosphate
CID 175105794
1-butyl-3-methylimidazolium hexachlorophosphate
CID 139239305
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
1-butyl-3-methylimidazol-3-ium;trimethyl phosphate
CID 175119009
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-decyl-3-methylimidazol-3-ium;rhodium;tetrafluoroborate
CID 11269922
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide (CID 87164260) is 1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide is CCCCn1cc[n+](C)c1.CO[B-](C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide?
The InChIKey is NYBGDUBIELYDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2.C4H3BF9O/c1-3-4-5-10-7-6-9(2)8-10;1-15-5(2(6,7)8,3(9,10)11)4(12,13)14/h6-8H,3-5H2,1-2H3;1H3/q+1;-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide?
1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide has a molecular weight of 388.08 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide is sourced from PubChem (CID 87164260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).