tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate

C12H9BF18O3 — CID 140815611

IUPACtris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate
SMILESCC(OB(OC(C)(C(F)(F)F)C(F)(F)F)OC(C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9BF18O3/c1-4(7(14,15)16,8(17,18)19)32-13(33-5(2,9(20,21)22)10(23,24)25)34-6(3,11(26,27)28)12(29,30)31/h1-3H3
InChIKeyZIDZGLYBOIGPGZ-UHFFFAOYSA-N
MW553.98 g/mol
LogP6.67
Rot. Bonds6

About tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate

tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate (PubChem CID 140815611) has the molecular formula C12H9BF18O3 and a molecular weight of 553.98 g/mol. Its IUPAC name is tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate.

Molecular Properties

Compound Nametris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate
PubChem CID140815611
Molecular FormulaC12H9BF18O3
Molecular Weight553.98 g/mol
Exact Mass554.04
IUPAC Nametris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate
SMILESCC(OB(OC(C)(C(F)(F)F)C(F)(F)F)OC(C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9BF18O3/c1-4(7(14,15)16,8(17,18)19)32-13(33-5(2,9(20,21)22)10(23,24)25)34-6(3,11(26,27)28)12(29,30)31/h1-3H3
InChIKeyZIDZGLYBOIGPGZ-UHFFFAOYSA-N
XLogP6.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.98
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate?
The IUPAC name of tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate (CID 140815611) is tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate.
What is the SMILES notation for tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate?
The canonical SMILES for tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate is CC(OB(OC(C)(C(F)(F)F)C(F)(F)F)OC(C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate?
The InChIKey is ZIDZGLYBOIGPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BF18O3/c1-4(7(14,15)16,8(17,18)19)32-13(33-5(2,9(20,21)22)10(23,24)25)34-6(3,11(26,27)28)12(29,30)31/h1-3H3.
What are the key properties of tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate?
tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate has a molecular weight of 553.98 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate is sourced from PubChem (CID 140815611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).