[2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid

C11H14BF3O3 — CID 59446372

IUPAC[2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid
SMILESCC(C)Cc1cc(OC(F)(F)F)ccc1B(O)O
InChIInChI=1S/C11H14BF3O3/c1-7(2)5-8-6-9(18-11(13,14)15)3-4-10(8)12(16)17/h3-4,6-7,16-17H,5H2,1-2H3
InChIKeyOEGJHBBAJABCMN-UHFFFAOYSA-N
MW262.04 g/mol
LogP1.46
Rot. Bonds4

About [2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid

[2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 59446372) has the molecular formula C11H14BF3O3 and a molecular weight of 262.04 g/mol. Its IUPAC name is [2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID59446372
Molecular FormulaC11H14BF3O3
Molecular Weight262.04 g/mol
Exact Mass262.10
IUPAC Name[2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid
SMILESCC(C)Cc1cc(OC(F)(F)F)ccc1B(O)O
InChIInChI=1S/C11H14BF3O3/c1-7(2)5-8-6-9(18-11(13,14)15)3-4-10(8)12(16)17/h3-4,6-7,16-17H,5H2,1-2H3
InChIKeyOEGJHBBAJABCMN-UHFFFAOYSA-N
XLogP1.46
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.04
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid
CID 131676982
2-(2-aminopropyl)-4-(trifluoromethoxy)phenol
CID 170890931
2-methyl-1-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenoxy]benzene
CID 90327154
[2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid
CID 172779089
[4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid
CID 56737670
2-(hydroxymethyl)-4-(trifluoromethoxy)phenol
CID 11694149
1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene
CID 59455097
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 62606117
2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde
CID 170997735
1-chloro-2-ethyl-4-(trifluoromethoxy)benzene
CID 70889099
2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
[2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine
CID 157430494

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of [2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid (CID 59446372) is [2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for [2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for [2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid is CC(C)Cc1cc(OC(F)(F)F)ccc1B(O)O.
What is the InChIKey of [2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is OEGJHBBAJABCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BF3O3/c1-7(2)5-8-6-9(18-11(13,14)15)3-4-10(8)12(16)17/h3-4,6-7,16-17H,5H2,1-2H3.
What are the key properties of [2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid?
[2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 262.04 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 59446372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).