tris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate

C9H3BF18O3 — CID 53443426

IUPACtris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate
SMILESFC(F)C(F)(OB(OC(F)(C(F)F)C(F)(F)F)OC(F)(C(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H3BF18O3/c11-1(12)4(17,7(20,21)22)29-10(30-5(18,2(13)14)8(23,24)25)31-6(19,3(15)16)9(26,27)28/h1-3H
InChIKeyWWRGHOUGSXNSIQ-UHFFFAOYSA-N
MW511.90 g/mol
LogP5.50
Rot. Bonds9

About tris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate

tris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate (PubChem CID 53443426) has the molecular formula C9H3BF18O3 and a molecular weight of 511.90 g/mol. Its IUPAC name is tris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate.

Molecular Properties

Compound Nametris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate
PubChem CID53443426
Molecular FormulaC9H3BF18O3
Molecular Weight511.90 g/mol
Exact Mass511.99
IUPAC Nametris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate
SMILESFC(F)C(F)(OB(OC(F)(C(F)F)C(F)(F)F)OC(F)(C(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H3BF18O3/c11-1(12)4(17,7(20,21)22)29-10(30-5(18,2(13)14)8(23,24)25)31-6(19,3(15)16)9(26,27)28/h1-3H
InChIKeyWWRGHOUGSXNSIQ-UHFFFAOYSA-N
XLogP5.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.90
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-2-methylpropane
CID 90262191
bis(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-methylsilane
CID 173028343
2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-2-oxoacetic acid
CID 87970448
tris(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) borate
CID 140815611
2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-1,3,2λ5-dioxaphospholane 2-oxide
CID 87919147
1,2,3,3,3-pentafluoro-2-methoxypropan-1-amine
CID 159740504
5-fluoro-6-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-1,3-diazinane-2,4-dione
CID 88711666
fluoro hypofluorite;1,1,1,2,2-pentafluoroethane
CID 174898665
1,1,1,2,2,3,3-heptafluoropropane;hydrobromide
CID 175862099
1,1,1,2,2,3,3-heptafluoropropane;methane
CID 158693034
1,1,1,2,2,3,3-heptafluoropropane;hydrochloride
CID 158268992
CID 172837284
CID 172837284

Frequently Asked Questions

What is the IUPAC name of tris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate?
The IUPAC name of tris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate (CID 53443426) is tris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate.
What is the SMILES notation for tris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate?
The canonical SMILES for tris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate is FC(F)C(F)(OB(OC(F)(C(F)F)C(F)(F)F)OC(F)(C(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of tris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate?
The InChIKey is WWRGHOUGSXNSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BF18O3/c11-1(12)4(17,7(20,21)22)29-10(30-5(18,2(13)14)8(23,24)25)31-6(19,3(15)16)9(26,27)28/h1-3H.
What are the key properties of tris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate?
tris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate has a molecular weight of 511.90 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1,1,2,3,3-hexafluoropropan-2-yl) borate is sourced from PubChem (CID 53443426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).