[4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid

C11H14BF3O3 — CID 56737670

IUPAC[4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid
SMILESCC(C)COc1ccc(B(O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H14BF3O3/c1-7(2)6-18-8-3-4-10(12(16)17)9(5-8)11(13,14)15/h3-5,7,16-17H,6H2,1-2H3
InChIKeyLIMBLWOUXXAMPZ-UHFFFAOYSA-N
MW262.04 g/mol
LogP1.42
Rot. Bonds4

About [4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid

[4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 56737670) has the molecular formula C11H14BF3O3 and a molecular weight of 262.04 g/mol. Its IUPAC name is [4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid
PubChem CID56737670
Molecular FormulaC11H14BF3O3
Molecular Weight262.04 g/mol
Exact Mass262.10
IUPAC Name[4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid
SMILESCC(C)COc1ccc(B(O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H14BF3O3/c1-7(2)6-18-8-3-4-10(12(16)17)9(5-8)11(13,14)15/h3-5,7,16-17H,6H2,1-2H3
InChIKeyLIMBLWOUXXAMPZ-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
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

[2-methyl-4-(2-methylpropoxy)phenyl]boronic acid
CID 83140010
4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoic acid
CID 67219946
1,1,1-trifluoro-2-[2-methyl-4-(2-methylpropoxy)phenyl]propan-2-ol
CID 83958506
3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 70644511
azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid
CID 162335325
4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747048
[4-chloro-2-(2-methylpropoxy)phenyl]boronic acid
CID 53216479
[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid
CID 83141077
lithium;[2,6-bis(trifluoromethyl)phenyl]-[4-(2-methylpropoxy)phenyl]phosphanylmethanone;hydride
CID 173244777
1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N,2-dimethylpropan-1-amine
CID 102747245
[2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid
CID 59446372

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid (CID 56737670) is [4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid is CC(C)COc1ccc(B(O)O)c(C(F)(F)F)c1.
What is the InChIKey of [4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is LIMBLWOUXXAMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BF3O3/c1-7(2)6-18-8-3-4-10(12(16)17)9(5-8)11(13,14)15/h3-5,7,16-17H,6H2,1-2H3.
What are the key properties of [4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid?
[4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 262.04 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 56737670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).