(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate

C12H14F7N2O2+ — CID 90882736

IUPAC(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCn1cc[n+](C)c1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F7N2O2/c1-3-4-5-21-7-6-20(2)9(21)23-8(22)10(13,14)11(15,16)12(17,18)19/h6-7H,3-5H2,1-2H3/q+1
InChIKeyCXHJHQZAAWBGKC-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.85
Rot. Bonds6

About (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate

(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 90882736) has the molecular formula C12H14F7N2O2+ and a molecular weight of 351.24 g/mol. Its IUPAC name is (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID90882736
Molecular FormulaC12H14F7N2O2+
Molecular Weight351.24 g/mol
Exact Mass351.09
IUPAC Name(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCn1cc[n+](C)c1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F7N2O2/c1-3-4-5-21-7-6-20(2)9(21)23-8(22)10(13,14)11(15,16)12(17,18)19/h6-7H,3-5H2,1-2H3/q+1
InChIKeyCXHJHQZAAWBGKC-UHFFFAOYSA-N
XLogP2.85
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate
CID 91051628
(1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate
CID 91585387
(1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate
CID 57483572
(1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
CID 90966357
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
1-butyl-3-methylimidazol-3-ium-2-carboxylic acid
CID 11954670
bis(bis(trifluoromethylsulfonyl)azanide);1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11331894
1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11215194
1-butyl-2,3-dimethylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 123134715
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid
CID 91297712
2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium
CID 90751147

Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 90882736) is (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCn1cc[n+](C)c1OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is CXHJHQZAAWBGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F7N2O2/c1-3-4-5-21-7-6-20(2)9(21)23-8(22)10(13,14)11(15,16)12(17,18)19/h6-7H,3-5H2,1-2H3/q+1.
What are the key properties of (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 351.24 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 90882736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).