bis[4-(trifluoromethyl)phenoxy]borinic acid

C14H9BF6O3 — CID 174972605

IUPACbis[4-(trifluoromethyl)phenoxy]borinic acid
SMILESOB(Oc1ccc(C(F)(F)F)cc1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9BF6O3/c16-13(17,18)9-1-5-11(6-2-9)23-15(22)24-12-7-3-10(4-8-12)14(19,20)21/h1-8,22H
InChIKeyQBWLIRVGQGVOIO-UHFFFAOYSA-N
MW350.02 g/mol
LogP4.16
Rot. Bonds4

About bis[4-(trifluoromethyl)phenoxy]borinic acid

bis[4-(trifluoromethyl)phenoxy]borinic acid (PubChem CID 174972605) has the molecular formula C14H9BF6O3 and a molecular weight of 350.02 g/mol. Its IUPAC name is bis[4-(trifluoromethyl)phenoxy]borinic acid.

Molecular Properties

Compound Namebis[4-(trifluoromethyl)phenoxy]borinic acid
PubChem CID174972605
Molecular FormulaC14H9BF6O3
Molecular Weight350.02 g/mol
Exact Mass350.05
IUPAC Namebis[4-(trifluoromethyl)phenoxy]borinic acid
SMILESOB(Oc1ccc(C(F)(F)F)cc1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9BF6O3/c16-13(17,18)9-1-5-11(6-2-9)23-15(22)24-12-7-3-10(4-8-12)14(19,20)21/h1-8,22H
InChIKeyQBWLIRVGQGVOIO-UHFFFAOYSA-N
XLogP4.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.02
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane
CID 144628017
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
fluorooxy-[4-(trifluoromethyl)phenyl]borinic acid
CID 174717954
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
1-(1,1-difluoroethoxy)-4-(trifluoromethyl)benzene
CID 59933429
[4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid
CID 142798495
4-(trifluoromethyl)(18F)phenol
CID 71660610
[4-[4-(trifluoromethyl)phenoxy]phenyl]methanediol
CID 163225602
2,3-dimethyl-3-[4-(trifluoromethyl)phenoxy]butan-2-ol
CID 175409271
oxo-[4-(trifluoromethyl)phenoxy]borane
CID 91607214
2,2-difluoro-2-[4-(trifluoromethyl)phenoxy]acetaldehyde
CID 174144064
[4-(trifluoromethyl)phenyl] prop-2-ynoate
CID 87293499

Frequently Asked Questions

What is the IUPAC name of bis[4-(trifluoromethyl)phenoxy]borinic acid?
The IUPAC name of bis[4-(trifluoromethyl)phenoxy]borinic acid (CID 174972605) is bis[4-(trifluoromethyl)phenoxy]borinic acid.
What is the SMILES notation for bis[4-(trifluoromethyl)phenoxy]borinic acid?
The canonical SMILES for bis[4-(trifluoromethyl)phenoxy]borinic acid is OB(Oc1ccc(C(F)(F)F)cc1)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of bis[4-(trifluoromethyl)phenoxy]borinic acid?
The InChIKey is QBWLIRVGQGVOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BF6O3/c16-13(17,18)9-1-5-11(6-2-9)23-15(22)24-12-7-3-10(4-8-12)14(19,20)21/h1-8,22H.
What are the key properties of bis[4-(trifluoromethyl)phenoxy]borinic acid?
bis[4-(trifluoromethyl)phenoxy]borinic acid has a molecular weight of 350.02 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(trifluoromethyl)phenoxy]borinic acid is sourced from PubChem (CID 174972605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).