[5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid

C11H16BClO3 — CID 164894036

IUPAC[5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid
SMILESCC(C)(C)c1cc(CO)c(Cl)c(B(O)O)c1
InChIInChI=1S/C11H16BClO3/c1-11(2,3)8-4-7(6-14)10(13)9(5-8)12(15)16/h4-5,14-16H,6H2,1-3H3
InChIKeyORAPZXWZZZYKKR-UHFFFAOYSA-N
MW242.51 g/mol
LogP0.81
Rot. Bonds2

About [5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid

[5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid (PubChem CID 164894036) has the molecular formula C11H16BClO3 and a molecular weight of 242.51 g/mol. Its IUPAC name is [5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid
PubChem CID164894036
Molecular FormulaC11H16BClO3
Molecular Weight242.51 g/mol
Exact Mass242.09
IUPAC Name[5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid
SMILESCC(C)(C)c1cc(CO)c(Cl)c(B(O)O)c1
InChIInChI=1S/C11H16BClO3/c1-11(2,3)8-4-7(6-14)10(13)9(5-8)12(15)16/h4-5,14-16H,6H2,1-3H3
InChIKeyORAPZXWZZZYKKR-UHFFFAOYSA-N
XLogP0.81
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.51
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid
CID 164891316
(3-tert-butyl-2-chloro-5-methylphenyl)methanol
CID 170078699
[3-chloro-4-(hydroxymethyl)phenyl]boronic acid
CID 71433101
1,5-ditert-butyl-2-chloro-3-(chloromethyl)benzene
CID 163882850
(2-tert-butyl-3,4-dichlorophenyl)boronic acid
CID 174006765
(3,7-ditert-butylnaphthalen-1-yl)boronic acid
CID 58068101
[2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid
CID 175206253
(2,5-ditert-butyl-3-pyridinyl)methanol
CID 153429822
(2-tert-butyl-6-chloroquinolin-4-yl)methanol
CID 82449170
1,3-bis(3,5-ditert-butylphenyl)propan-2-one;(2,5-ditert-butylphenyl)boronic acid
CID 158492954
[5-(2-fluoropropan-2-yl)-2-methylphenyl]methanol
CID 84658586
2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
CID 10811012

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid?
The IUPAC name of [5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid (CID 164894036) is [5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid.
What is the SMILES notation for [5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid?
The canonical SMILES for [5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid is CC(C)(C)c1cc(CO)c(Cl)c(B(O)O)c1.
What is the InChIKey of [5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid?
The InChIKey is ORAPZXWZZZYKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BClO3/c1-11(2,3)8-4-7(6-14)10(13)9(5-8)12(15)16/h4-5,14-16H,6H2,1-3H3.
What are the key properties of [5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid?
[5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid has a molecular weight of 242.51 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-2-chloro-3-(hydroxymethyl)phenyl]boronic acid is sourced from PubChem (CID 164894036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).