trilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate

C15H12BF12Li3O21 — CID 173154493

IUPACtrilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(F)C(F)(F)F.O=C(O)C(F)C(F)(F)F.O=C(O)C(F)C(F)(F)F.[Li+].[Li+].[Li+].[O-]B([O-])[O-]
InChIInChI=1S/3C3H2F4O2.3C2H2O4.BO3.3Li/c3*4-1(2(8)9)3(5,6)7;3*3-1(4)2(5)6;2-1(3)4;;;/h3*1H,(H,8,9);3*(H,3,4)(H,5,6);;;;/q;;;;;;-3;3*+1
InChIKeyRAGFOYMDJSKLTR-UHFFFAOYSA-N
MW787.85 g/mol
LogP-12.55
Rot. Bonds3

About trilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate

trilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate (PubChem CID 173154493) has the molecular formula C15H12BF12Li3O21 and a molecular weight of 787.85 g/mol. Its IUPAC name is trilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate.

Molecular Properties

Compound Nametrilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate
PubChem CID173154493
Molecular FormulaC15H12BF12Li3O21
Molecular Weight787.85 g/mol
Exact Mass788.03
IUPAC Nametrilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(F)C(F)(F)F.O=C(O)C(F)C(F)(F)F.O=C(O)C(F)C(F)(F)F.[Li+].[Li+].[Li+].[O-]B([O-])[O-]
InChIInChI=1S/3C3H2F4O2.3C2H2O4.BO3.3Li/c3*4-1(2(8)9)3(5,6)7;3*3-1(4)2(5)6;2-1(3)4;;;/h3*1H,(H,8,9);3*(H,3,4)(H,5,6);;;;/q;;;;;;-3;3*+1
InChIKeyRAGFOYMDJSKLTR-UHFFFAOYSA-N
XLogP-12.55
TPSA404.88 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.85
LogP ≤ 5-12.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

trilithium;2,2-difluoroacetic acid;oxalic acid;borate
CID 174747516
lithium;barium(2+);oxalic acid;borate
CID 159665648
lithium;2,2-difluoroacetic acid;dihydrogen borate
CID 175921044
3-bromo-2,3,3-trifluoropropanoic acid
CID 139796309
(2S)-2,3,3,3-tetrafluoropropanamide
CID 7005133
trilithium;bis(2-oxopropanoic acid);borate
CID 175964793
trilithium;oxalyl difluoride;borate
CID 160974427
copper;hydrogen borate;oxalic acid
CID 175216569
3,4,4,4-tetrafluorobutanoic acid
CID 83856312
boric acid;oxalic acid;2,2,2-trifluoroacetic acid
CID 172730850
(2R,15S)-2-fluoro-15-hydroxy-3,3,14,14-tetramethylhexadecanedioic acid
CID 129405762
copper;2,2-difluoroacetic acid
CID 88507984

Frequently Asked Questions

What is the IUPAC name of trilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate?
The IUPAC name of trilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate (CID 173154493) is trilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate.
What is the SMILES notation for trilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate?
The canonical SMILES for trilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate is O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(F)C(F)(F)F.O=C(O)C(F)C(F)(F)F.O=C(O)C(F)C(F)(F)F.[Li+].[Li+].[Li+].[O-]B([O-])[O-].
What is the InChIKey of trilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate?
The InChIKey is RAGFOYMDJSKLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H2F4O2.3C2H2O4.BO3.3Li/c3*4-1(2(8)9)3(5,6)7;3*3-1(4)2(5)6;2-1(3)4;;;/h3*1H,(H,8,9);3*(H,3,4)(H,5,6);;;;/q;;;;;;-3;3*+1.
What are the key properties of trilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate?
trilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate has a molecular weight of 787.85 g/mol, XLogP of -12.55, 3 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trilithium;oxalic acid;tris(2,3,3,3-tetrafluoropropanoic acid);borate is sourced from PubChem (CID 173154493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).