[5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid

C17H17BF3N3O4 — CID 69100900

IUPAC[5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid
SMILESCC(C)(C)c1cc(OB(O)O)c(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C17H17BF3N3O4/c1-16(2,3)10-7-13(15(25)14(8-10)28-18(26)27)24-22-11-5-4-9(17(19,20)21)6-12(11)23-24/h4-8,25-27H,1-3H3
InChIKeyAMMXWKYULMXKNB-UHFFFAOYSA-N
MW395.15 g/mol
LogP2.79
Rot. Bonds3

About [5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid

[5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid (PubChem CID 69100900) has the molecular formula C17H17BF3N3O4 and a molecular weight of 395.15 g/mol. Its IUPAC name is [5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid.

Molecular Properties

Compound Name[5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid
PubChem CID69100900
Molecular FormulaC17H17BF3N3O4
Molecular Weight395.15 g/mol
Exact Mass395.13
IUPAC Name[5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid
SMILESCC(C)(C)c1cc(OB(O)O)c(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C17H17BF3N3O4/c1-16(2,3)10-7-13(15(25)14(8-10)28-18(26)27)24-22-11-5-4-9(17(19,20)21)6-12(11)23-24/h4-8,25-27H,1-3H3
InChIKeyAMMXWKYULMXKNB-UHFFFAOYSA-N
XLogP2.79
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.15
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Octrizole
CID 62485
Phenol, 2-(2H-benzotriazol-2-yl)-4-(1,1-dimethylethyl)-
CID 76605
Phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)-6-[5-(trifluoromethyl)-2H-benzotriazol-2-yl]-
CID 9914271
2-(Benzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol
CID 13580833
2-[5-(Trifluoromethyl)-2H-benzotriazole-2-yl]-4-tert-octylphenol
CID 11395206
4-(2-Methylheptan-2-yl)-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 12084213
2,4-Ditert-butyl-6-[5-[4-(trifluoromethyl)phenyl]benzotriazol-2-yl]phenol
CID 12115832
2-(3-Hydroxypropyl)-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 17948229
4-Tert-butyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]-6-(1-trimethylsilylpropyl)phenol
CID 17972205
4-Nonyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 17972536
4-Tert-butyl-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 17972538
2-(5-Methylbenzotriazol-2-yl)-5-(trifluoromethyl)phenol
CID 18672818

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid?
The IUPAC name of [5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid (CID 69100900) is [5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid.
What is the SMILES notation for [5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid?
The canonical SMILES for [5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid is CC(C)(C)c1cc(OB(O)O)c(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1.
What is the InChIKey of [5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid?
The InChIKey is AMMXWKYULMXKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BF3N3O4/c1-16(2,3)10-7-13(15(25)14(8-10)28-18(26)27)24-22-11-5-4-9(17(19,20)21)6-12(11)23-24/h4-8,25-27H,1-3H3.
What are the key properties of [5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid?
[5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid has a molecular weight of 395.15 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-2-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]boronic acid is sourced from PubChem (CID 69100900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).