lithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide

C12H8BF12LiO4 — CID 175237728

IUPAClithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide
SMILESFC(F)(F)COC(c1c[c-]cc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.OB(O)O.[Li+]
InChIInChI=1S/C12H5F12O.BH3O3.Li/c13-8(14,15)5-25-9(11(19,20)21,12(22,23)24)6-2-1-3-7(4-6)10(16,17)18;2-1(3)4;/h2-4H,5H2;2-4H;/q-1;;+1
InChIKeyMUMHTCWKKGILRC-UHFFFAOYSA-N
MW461.92 g/mol
LogP0.36
Rot. Bonds3

About lithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide

lithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide (PubChem CID 175237728) has the molecular formula C12H8BF12LiO4 and a molecular weight of 461.92 g/mol. Its IUPAC name is lithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide.

Molecular Properties

Compound Namelithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide
PubChem CID175237728
Molecular FormulaC12H8BF12LiO4
Molecular Weight461.92 g/mol
Exact Mass462.05
IUPAC Namelithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide
SMILESFC(F)(F)COC(c1c[c-]cc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.OB(O)O.[Li+]
InChIInChI=1S/C12H5F12O.BH3O3.Li/c13-8(14,15)5-25-9(11(19,20)21,12(22,23)24)6-2-1-3-7(4-6)10(16,17)18;2-1(3)4;/h2-4H,5H2;2-4H;/q-1;;+1
InChIKeyMUMHTCWKKGILRC-UHFFFAOYSA-N
XLogP0.36
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate
CID 172710431
tetrakis[3-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-5-(trifluoromethyl)phenyl]boranuide
CID 15648628
tris(1,3-bis(trifluoromethyl)benzene-5-ide);gold(3+)
CID 161274801
1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane)
CID 87972373
lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride
CID 174626926
[3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride
CID 171931735
1,1,1,2,2-pentafluoro-2-(2,2,2-trifluoroethoxy)ethane
CID 2775955
(1R,2R)-1,2-dibromo-1,2,3,3,3-pentafluoro-1-(2,2,2-trifluoroethoxy)propane
CID 97290831
1-(trifluoromethoxy)-3,5-bis(trifluoromethyl)benzene
CID 18994644
magnesium;1,3-ditert-butylbenzene-5-ide;iodide
CID 89428717
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405
[3,5-bis(trifluoromethyl)phenyl]boronic acid;triethylsilane
CID 175349856

Frequently Asked Questions

What is the IUPAC name of lithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide?
The IUPAC name of lithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide (CID 175237728) is lithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide.
What is the SMILES notation for lithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide?
The canonical SMILES for lithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide is FC(F)(F)COC(c1c[c-]cc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.OB(O)O.[Li+].
What is the InChIKey of lithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide?
The InChIKey is MUMHTCWKKGILRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F12O.BH3O3.Li/c13-8(14,15)5-25-9(11(19,20)21,12(22,23)24)6-2-1-3-7(4-6)10(16,17)18;2-1(3)4;/h2-4H,5H2;2-4H;/q-1;;+1.
What are the key properties of lithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide?
lithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide has a molecular weight of 461.92 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;boric acid;1-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]-3-(trifluoromethyl)benzene-5-ide is sourced from PubChem (CID 175237728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).