sodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide

C9H4BF18NaO3 — CID 132774229

IUPACsodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide
SMILESFC(F)(F)C(O[BH-](OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C9H4BF18O3.Na/c11-4(12,13)1(5(14,15)16)29-10(30-2(6(17,18)19)7(20,21)22)31-3(8(23,24)25)9(26,27)28;/h1-3,10H;/q-1;+1
InChIKeyDTZIXNVCFBZIGP-UHFFFAOYSA-N
MW535.89 g/mol
LogP2.24
Rot. Bonds6

About sodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide

sodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide (PubChem CID 132774229) has the molecular formula C9H4BF18NaO3 and a molecular weight of 535.89 g/mol. Its IUPAC name is sodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide.

Molecular Properties

Compound Namesodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide
PubChem CID132774229
Molecular FormulaC9H4BF18NaO3
Molecular Weight535.89 g/mol
Exact Mass535.99
IUPAC Namesodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide
SMILESFC(F)(F)C(O[BH-](OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C9H4BF18O3.Na/c11-4(12,13)1(5(14,15)16)29-10(30-2(6(17,18)19)7(20,21)22)31-3(8(23,24)25)9(26,27)28;/h1-3,10H;/q-1;+1
InChIKeyDTZIXNVCFBZIGP-UHFFFAOYSA-N
XLogP2.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.89
LogP ≤ 52.24
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

1,1,1,3,3,3-hexafluoropropan-2-yl hypobromite
CID 172868430
1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxysulfanyloxy)propane
CID 13418963
tert-butyl bis(1,1,1,3,3,3-hexafluoropropan-2-yl) phosphite
CID 15704788
1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethoxymethoxy)propane
CID 18413317
2,2,2-trifluoro-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanol
CID 86050515
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) phosphite
CID 158318190
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) carbonate
CID 10959380
1,1,1,3,3,3-hexafluoropropan-2-yloxy(dimethyl)phosphane
CID 12501807
2-(difluoromethoxy)-1,1,1,2,4,4,4-heptafluoro-3-(trifluoromethoxy)butane
CID 87586527
1-deuterio-1,1,2,2,2-pentafluoroethane
CID 59129850
1,1,1,3,3,3-hexafluoro-2-prop-1-en-2-yloxypropane
CID 147658691
1,1,1,3,3,3-hexafluoro-2-(1,1,3,3,3-pentafluoropropoxy)propane
CID 11522280

Frequently Asked Questions

What is the IUPAC name of sodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide?
The IUPAC name of sodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide (CID 132774229) is sodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide.
What is the SMILES notation for sodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide?
The canonical SMILES for sodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide is FC(F)(F)C(O[BH-](OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F.[Na+].
What is the InChIKey of sodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide?
The InChIKey is DTZIXNVCFBZIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BF18O3.Na/c11-4(12,13)1(5(14,15)16)29-10(30-2(6(17,18)19)7(20,21)22)31-3(8(23,24)25)9(26,27)28;/h1-3,10H;/q-1;+1.
What are the key properties of sodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide?
sodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide has a molecular weight of 535.89 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tris(1,1,1,3,3,3-hexafluoropropan-2-yloxy)boranuide is sourced from PubChem (CID 132774229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).