[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid

C12H14BF3O4 — CID 69128224

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid
SMILESCC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1B(O)O
InChIInChI=1S/C12H14BF3O4/c1-11(2,3)20-10(17)8-6-7(12(14,15)16)4-5-9(8)13(18)19/h4-6,18-19H,1-3H3
InChIKeyDUGOOJMRYDZOHT-UHFFFAOYSA-N
MW290.05 g/mol
LogP1.34
Rot. Bonds2

About [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid

[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 69128224) has the molecular formula C12H14BF3O4 and a molecular weight of 290.05 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid
PubChem CID69128224
Molecular FormulaC12H14BF3O4
Molecular Weight290.05 g/mol
Exact Mass290.09
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid
SMILESCC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1B(O)O
InChIInChI=1S/C12H14BF3O4/c1-11(2,3)20-10(17)8-6-7(12(14,15)16)4-5-9(8)13(18)19/h4-6,18-19H,1-3H3
InChIKeyDUGOOJMRYDZOHT-UHFFFAOYSA-N
XLogP1.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.05
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)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

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid (CID 69128224) is [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid is CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1B(O)O.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is DUGOOJMRYDZOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BF3O4/c1-11(2,3)20-10(17)8-6-7(12(14,15)16)4-5-9(8)13(18)19/h4-6,18-19H,1-3H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid?
[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 290.05 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 69128224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).