2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol

C16H25BO3 — CID 159584434

IUPAC2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol
SMILES[2H]C([2H])([2H])c1ccc(C(C)(C)O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BO3/c1-11-8-9-12(14(2,3)18)10-13(11)17-19-15(4,5)16(6,7)20-17/h8-10,18H,1-7H3/i1D3
InChIKeyMJKWTZQFRNRPFJ-FIBGUPNXSA-N
MW279.20 g/mol
LogP2.52
Rot. Bonds3

About 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol

2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol (PubChem CID 159584434) has the molecular formula C16H25BO3 and a molecular weight of 279.20 g/mol. Its IUPAC name is 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol
PubChem CID159584434
Molecular FormulaC16H25BO3
Molecular Weight279.20 g/mol
Exact Mass279.21
IUPAC Name2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol
SMILES[2H]C([2H])([2H])c1ccc(C(C)(C)O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BO3/c1-11-8-9-12(14(2,3)18)10-13(11)17-19-15(4,5)16(6,7)20-17/h8-10,18H,1-7H3/i1D3
InChIKeyMJKWTZQFRNRPFJ-FIBGUPNXSA-N
XLogP2.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol 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-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
CID 153294759
ethane;4,4,5,5-tetramethyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 144704237
1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylethanol
CID 66915395
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
CID 70913706
2-(5-tert-butyl-2,3-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149413877
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
2-(5-bromo-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973228
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol
CID 70655093
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10762705
2-(5-tert-butyl-3-propan-2-yl-2-prop-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 143986527
2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 143517974

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol?
The IUPAC name of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol (CID 159584434) is 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol.
What is the SMILES notation for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol?
The canonical SMILES for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol is [2H]C([2H])([2H])c1ccc(C(C)(C)O)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol?
The InChIKey is MJKWTZQFRNRPFJ-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H25BO3/c1-11-8-9-12(14(2,3)18)10-13(11)17-19-15(4,5)16(6,7)20-17/h8-10,18H,1-7H3/i1D3.
What are the key properties of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol?
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol has a molecular weight of 279.20 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol is sourced from PubChem (CID 159584434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).