1,1,2-tris(3-bromophenyl)butoxyboronic acid

C22H20BBr3O3 — CID 69257254

IUPAC1,1,2-tris(3-bromophenyl)butoxyboronic acid
SMILESCCC(c1cccc(Br)c1)C(OB(O)O)(c1cccc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C22H20BBr3O3/c1-2-21(15-6-3-9-18(24)12-15)22(29-23(27)28,16-7-4-10-19(25)13-16)17-8-5-11-20(26)14-17/h3-14,21,27-28H,2H2,1H3
InChIKeyPKDLMVKRNXJLMV-UHFFFAOYSA-N
MW582.92 g/mol
LogP6.40
Rot. Bonds7

About 1,1,2-tris(3-bromophenyl)butoxyboronic acid

1,1,2-tris(3-bromophenyl)butoxyboronic acid (PubChem CID 69257254) has the molecular formula C22H20BBr3O3 and a molecular weight of 582.92 g/mol. Its IUPAC name is 1,1,2-tris(3-bromophenyl)butoxyboronic acid.

Molecular Properties

Compound Name1,1,2-tris(3-bromophenyl)butoxyboronic acid
PubChem CID69257254
Molecular FormulaC22H20BBr3O3
Molecular Weight582.92 g/mol
Exact Mass579.91
IUPAC Name1,1,2-tris(3-bromophenyl)butoxyboronic acid
SMILESCCC(c1cccc(Br)c1)C(OB(O)O)(c1cccc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C22H20BBr3O3/c1-2-21(15-6-3-9-18(24)12-15)22(29-23(27)28,16-7-4-10-19(25)13-16)17-8-5-11-20(26)14-17/h3-14,21,27-28H,2H2,1H3
InChIKeyPKDLMVKRNXJLMV-UHFFFAOYSA-N
XLogP6.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.92
LogP ≤ 56.40
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

sodium;hydride;1,1,2-triphenylbutoxyboronic acid
CID 173273696
1-(3-bromophenyl)butan-1-ol
CID 18417756
3-(3-bromophenyl)pentan-3-ol
CID 57443482
2-(3-bromophenyl)pentan-3-ol
CID 79298699
(3-bromophenyl)-ethoxymethanol
CID 142187361
3-(3-bromophenyl)-5-ethylheptan-3-ol
CID 114079223
2-(3-bromophenyl)propan-2-ol;ethanol
CID 144557078
2-amino-1-(3-bromophenyl)butan-1-ol
CID 43566135
1-(3-bromophenyl)-3-[methyl(pentan-2-yl)amino]propan-1-ol
CID 55099187
1-amino-1-(3-bromophenyl)propan-1-ol
CID 141222959
3-(aminomethyl)-2-(3-bromophenyl)pentan-2-ol
CID 79127279
1-amino-2-(3-bromophenyl)-4-methylhexan-3-ol
CID 65187712

Frequently Asked Questions

What is the IUPAC name of 1,1,2-tris(3-bromophenyl)butoxyboronic acid?
The IUPAC name of 1,1,2-tris(3-bromophenyl)butoxyboronic acid (CID 69257254) is 1,1,2-tris(3-bromophenyl)butoxyboronic acid.
What is the SMILES notation for 1,1,2-tris(3-bromophenyl)butoxyboronic acid?
The canonical SMILES for 1,1,2-tris(3-bromophenyl)butoxyboronic acid is CCC(c1cccc(Br)c1)C(OB(O)O)(c1cccc(Br)c1)c1cccc(Br)c1.
What is the InChIKey of 1,1,2-tris(3-bromophenyl)butoxyboronic acid?
The InChIKey is PKDLMVKRNXJLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BBr3O3/c1-2-21(15-6-3-9-18(24)12-15)22(29-23(27)28,16-7-4-10-19(25)13-16)17-8-5-11-20(26)14-17/h3-14,21,27-28H,2H2,1H3.
What are the key properties of 1,1,2-tris(3-bromophenyl)butoxyboronic acid?
1,1,2-tris(3-bromophenyl)butoxyboronic acid has a molecular weight of 582.92 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tris(3-bromophenyl)butoxyboronic acid is sourced from PubChem (CID 69257254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).