4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane

C13H16BF3O3 — CID 2760602

IUPAC4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(OC(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C13H16BF3O3/c1-11(2)12(3,4)20-14(19-11)9-6-5-7-10(8-9)18-13(15,16)17/h5-8H,1-4H3
InChIKeyBUSBFOTXIPZTDH-UHFFFAOYSA-N
MW288.07 g/mol
LogP2.88
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane (PubChem CID 2760602) has the molecular formula C13H16BF3O3 and a molecular weight of 288.07 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
PubChem CID2760602
Molecular FormulaC13H16BF3O3
Molecular Weight288.07 g/mol
Exact Mass288.11
IUPAC Name4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(OC(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C13H16BF3O3/c1-11(2)12(3,4)20-14(19-11)9-6-5-7-10(8-9)18-13(15,16)17/h5-8H,1-4H3
InChIKeyBUSBFOTXIPZTDH-UHFFFAOYSA-N
XLogP2.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.07
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
CID 156643582
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 162618456
4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane
CID 2759578
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 150908968
ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142362387
2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86681306
2,6-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 164751136
4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane
CID 176660363
3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline
CID 75487022
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde
CID 167740881
4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 130161711

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane (CID 2760602) is 4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(OC(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The InChIKey is BUSBFOTXIPZTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BF3O3/c1-11(2)12(3,4)20-14(19-11)9-6-5-7-10(8-9)18-13(15,16)17/h5-8H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane has a molecular weight of 288.07 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 2760602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).