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

C16H23BF2O3 — CID 70655093

IUPAC1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C16H23BF2O3/c1-14(2,20)9-10-7-11(18)13(12(19)8-10)17-21-15(3,4)16(5,6)22-17/h7-8,20H,9H2,1-6H3
InChIKeyYGLBQMKAIMRMIP-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.58
Rot. Bonds3

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

1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol (PubChem CID 70655093) has the molecular formula C16H23BF2O3 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol
PubChem CID70655093
Molecular FormulaC16H23BF2O3
Molecular Weight312.17 g/mol
Exact Mass312.17
IUPAC Name1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C16H23BF2O3/c1-14(2,20)9-10-7-11(18)13(12(19)8-10)17-21-15(3,4)16(5,6)22-17/h7-8,20H,9H2,1-6H3
InChIKeyYGLBQMKAIMRMIP-UHFFFAOYSA-N
XLogP2.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane
CID 143678827
2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90043190
2-[2-tert-butyl-4,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172522397
1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine
CID 140959395
2-(4-bromo-2-fluoro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895573
2-(2-fluoro-4,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 106880222
2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66652582
4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol
CID 70654776
1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylethanol
CID 66915395
N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide
CID 175400347
2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70655284
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol?
The IUPAC name of 1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol (CID 70655093) is 1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol is CC(C)(O)Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol?
The InChIKey is YGLBQMKAIMRMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BF2O3/c1-14(2,20)9-10-7-11(18)13(12(19)8-10)17-21-15(3,4)16(5,6)22-17/h7-8,20H,9H2,1-6H3.
What are the key properties of 1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol?
1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol has a molecular weight of 312.17 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 70655093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).