lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride

C8H6BF6LiO3 — CID 174626926

IUPAClithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride
SMILESOB(O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[H-].[Li+]
InChIInChI=1S/C8H5BF6O3.Li.H/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17;;/h1-3,16-17H;;/q;+1;-1
InChIKeyDYHCQSNPGXIUMS-UHFFFAOYSA-N
MW281.87 g/mol
LogP-0.81
Rot. Bonds2

About lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride

lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride (PubChem CID 174626926) has the molecular formula C8H6BF6LiO3 and a molecular weight of 281.87 g/mol. Its IUPAC name is lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride.

Molecular Properties

Compound Namelithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride
PubChem CID174626926
Molecular FormulaC8H6BF6LiO3
Molecular Weight281.87 g/mol
Exact Mass282.05
IUPAC Namelithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride
SMILESOB(O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[H-].[Li+]
InChIInChI=1S/C8H5BF6O3.Li.H/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17;;/h1-3,16-17H;;/q;+1;-1
InChIKeyDYHCQSNPGXIUMS-UHFFFAOYSA-N
XLogP-0.81
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.87
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-Bis(trifluoromethyl)phenol
CID 67680
3-Fluoro-5-(trifluoromethyl)phenol
CID 2737587
Sodium 3-(trifluoromethyl)phenoxide
CID 23709849
3-Methyl-5-(trifluoromethyl)phenol
CID 20773422
4-Hydroxy-2-(trifluoromethyl)phenylboronic acid
CID 44754759
3-Hydroxy-5-(trifluoromethyl)benzeneboronic acid
CID 45790688
[2-Hydroxy-4-(trifluoromethyl)phenyl]boronic acid
CID 46739103
2-Hydroxy-6-trifluoromethylphenylboronic acid
CID 56737676
3-(Difluoromethyl)-5-methylphenol
CID 129917756
1-(Difluoromethoxy)-3,5-bis(trifluoromethyl)benzene
CID 2099931
3-[(E)-3,3,3-trifluoroprop-1-enyl]phenol
CID 131240617
3,5-Dimethylphenyl trifluoromethanesulfonate
CID 10956092

Frequently Asked Questions

What is the IUPAC name of lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride?
The IUPAC name of lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride (CID 174626926) is lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride.
What is the SMILES notation for lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride?
The canonical SMILES for lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride is OB(O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[H-].[Li+].
What is the InChIKey of lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride?
The InChIKey is DYHCQSNPGXIUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BF6O3.Li.H/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17;;/h1-3,16-17H;;/q;+1;-1.
What are the key properties of lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride?
lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride has a molecular weight of 281.87 g/mol, XLogP of -0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride is sourced from PubChem (CID 174626926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).