sodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate

C14H18BF12NaO8 — CID 172710431

IUPACsodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate
SMILESCOC(c1c[c-]cc(C(OC)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.O.O.O.OB(O)O.[Na+]
InChIInChI=1S/C14H9F12O2.BH3O3.Na.3H2O/c1-27-9(11(15,16)17,12(18,19)20)7-4-3-5-8(6-7)10(28-2,13(21,22)23)14(24,25)26;2-1(3)4;;;;/h4-6H,1-2H3;2-4H;;3*1H2/q-1;;+1;;;
InChIKeyNURHKOQXPCOYQZ-UHFFFAOYSA-N
MW576.07 g/mol
LogP-2.10
Rot. Bonds4

About sodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate

sodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate (PubChem CID 172710431) has the molecular formula C14H18BF12NaO8 and a molecular weight of 576.07 g/mol. Its IUPAC name is sodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate.

Molecular Properties

Compound Namesodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate
PubChem CID172710431
Molecular FormulaC14H18BF12NaO8
Molecular Weight576.07 g/mol
Exact Mass576.08
IUPAC Namesodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate
SMILESCOC(c1c[c-]cc(C(OC)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.O.O.O.OB(O)O.[Na+]
InChIInChI=1S/C14H9F12O2.BH3O3.Na.3H2O/c1-27-9(11(15,16)17,12(18,19)20)7-4-3-5-8(6-7)10(28-2,13(21,22)23)14(24,25)26;2-1(3)4;;;;/h4-6H,1-2H3;2-4H;;3*1H2/q-1;;+1;;;
InChIKeyNURHKOQXPCOYQZ-UHFFFAOYSA-N
XLogP-2.10
TPSA173.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.07
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate?
The IUPAC name of sodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate (CID 172710431) is sodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate.
What is the SMILES notation for sodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate?
The canonical SMILES for sodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate is COC(c1c[c-]cc(C(OC)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.O.O.O.OB(O)O.[Na+].
What is the InChIKey of sodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate?
The InChIKey is NURHKOQXPCOYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F12O2.BH3O3.Na.3H2O/c1-27-9(11(15,16)17,12(18,19)20)7-4-3-5-8(6-7)10(28-2,13(21,22)23)14(24,25)26;2-1(3)4;;;;/h4-6H,1-2H3;2-4H;;3*1H2/q-1;;+1;;;.
What are the key properties of sodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate?
sodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate has a molecular weight of 576.07 g/mol, XLogP of -2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,3-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene-5-ide;boric acid;trihydrate is sourced from PubChem (CID 172710431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).