[4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid

C13H10BF3O4 — CID 142798495

IUPAC[4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid
SMILESOB(O)Oc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C13H10BF3O4/c15-13(16,17)9-2-1-3-12(8-9)20-10-4-6-11(7-5-10)21-14(18)19/h1-8,18-19H
InChIKeyXADXGQRHXAHLOW-UHFFFAOYSA-N
MW298.03 g/mol
LogP2.85
Rot. Bonds4

About [4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid

[4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid (PubChem CID 142798495) has the molecular formula C13H10BF3O4 and a molecular weight of 298.03 g/mol. Its IUPAC name is [4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid
PubChem CID142798495
Molecular FormulaC13H10BF3O4
Molecular Weight298.03 g/mol
Exact Mass298.06
IUPAC Name[4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid
SMILESOB(O)Oc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C13H10BF3O4/c15-13(16,17)9-2-1-3-12(8-9)20-10-4-6-11(7-5-10)21-14(18)19/h1-8,18-19H
InChIKeyXADXGQRHXAHLOW-UHFFFAOYSA-N
XLogP2.85
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.03
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(trifluoromethyl)phenoxy]aniline
CID 2760750
CID 71146552
CID 71146552
3-[3-(trifluoromethyl)phenoxy]phenol
CID 15667768
5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine
CID 126478251
2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
CID 154354047
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
1-methyl-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]imidazol-2-one
CID 13020007
lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride
CID 174626926
[amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate
CID 118413748
3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711
4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenoxy]phenol
CID 54042030
[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine;hydrochloride
CID 133056705

Frequently Asked Questions

What is the IUPAC name of [4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid?
The IUPAC name of [4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid (CID 142798495) is [4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid.
What is the SMILES notation for [4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid?
The canonical SMILES for [4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid is OB(O)Oc1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid?
The InChIKey is XADXGQRHXAHLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BF3O4/c15-13(16,17)9-2-1-3-12(8-9)20-10-4-6-11(7-5-10)21-14(18)19/h1-8,18-19H.
What are the key properties of [4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid?
[4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid has a molecular weight of 298.03 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid is sourced from PubChem (CID 142798495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).