disodium;butan-1-olate;2,2,2-trifluoroethanolate

C6H11F3Na2O2 — CID 156788904

IUPACdisodium;butan-1-olate;2,2,2-trifluoroethanolate
SMILESCCCC[O-].[Na+].[Na+].[O-]CC(F)(F)F
InChIInChI=1S/C4H9O.C2H2F3O.2Na/c1-2-3-4-5;3-2(4,5)1-6;;/h2-4H2,1H3;1H2;;/q2*-1;2*+1
InChIKeyGUPNLSXILUUWTE-UHFFFAOYSA-N
MW218.13 g/mol
LogP-5.94
Rot. Bonds2

About disodium;butan-1-olate;2,2,2-trifluoroethanolate

disodium;butan-1-olate;2,2,2-trifluoroethanolate (PubChem CID 156788904) has the molecular formula C6H11F3Na2O2 and a molecular weight of 218.13 g/mol. Its IUPAC name is disodium;butan-1-olate;2,2,2-trifluoroethanolate.

Molecular Properties

Compound Namedisodium;butan-1-olate;2,2,2-trifluoroethanolate
PubChem CID156788904
Molecular FormulaC6H11F3Na2O2
Molecular Weight218.13 g/mol
Exact Mass218.05
IUPAC Namedisodium;butan-1-olate;2,2,2-trifluoroethanolate
SMILESCCCC[O-].[Na+].[Na+].[O-]CC(F)(F)F
InChIInChI=1S/C4H9O.C2H2F3O.2Na/c1-2-3-4-5;3-2(4,5)1-6;;/h2-4H2,1H3;1H2;;/q2*-1;2*+1
InChIKeyGUPNLSXILUUWTE-UHFFFAOYSA-N
XLogP-5.94
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 5-5.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tris(butan-1-olate);niobium(3+)
CID 161059025
CID 22242269
CID 22242269
tetrakis(butan-1-olate);hafnium(4+)
CID 10140113
tetrakis(butan-1-olate);vanadium(4+)
CID 14438320
tetrakis(butan-1-olate);germanium(4+)
CID 91868535
trilithium;tris(butan-1-olate)
CID 155673085
tris(butan-1-olate);yttrium(3+)
CID 11536856
butan-1-olate;rubidium(1+)
CID 23701266
decakis(butan-1-olate);tris(oxygen(2-));tetrakis(titanium(4+))
CID 53384475
strontium;hexakis(butan-1-olate);titanium(4+)
CID 161415283
butan-1-olate;hydride;zirconium(4+)
CID 22376038
bis(butan-1-olate);methanolate;titanium(4+)
CID 14574622

Frequently Asked Questions

What is the IUPAC name of disodium;butan-1-olate;2,2,2-trifluoroethanolate?
The IUPAC name of disodium;butan-1-olate;2,2,2-trifluoroethanolate (CID 156788904) is disodium;butan-1-olate;2,2,2-trifluoroethanolate.
What is the SMILES notation for disodium;butan-1-olate;2,2,2-trifluoroethanolate?
The canonical SMILES for disodium;butan-1-olate;2,2,2-trifluoroethanolate is CCCC[O-].[Na+].[Na+].[O-]CC(F)(F)F.
What is the InChIKey of disodium;butan-1-olate;2,2,2-trifluoroethanolate?
The InChIKey is GUPNLSXILUUWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O.C2H2F3O.2Na/c1-2-3-4-5;3-2(4,5)1-6;;/h2-4H2,1H3;1H2;;/q2*-1;2*+1.
What are the key properties of disodium;butan-1-olate;2,2,2-trifluoroethanolate?
disodium;butan-1-olate;2,2,2-trifluoroethanolate has a molecular weight of 218.13 g/mol, XLogP of -5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;butan-1-olate;2,2,2-trifluoroethanolate is sourced from PubChem (CID 156788904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).