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

C19H20BF3O3 — CID 156643582

IUPAC4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)OC1(C)C
InChIInChI=1S/C19H20BF3O3/c1-17(2)18(3,4)26-20(25-17)15-9-5-13(6-10-15)14-7-11-16(12-8-14)24-19(21,22)23/h5-12H,1-4H3
InChIKeyOVNKVKIOYOZHRA-UHFFFAOYSA-N
MW364.17 g/mol
LogP4.55
Rot. Bonds3

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

4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 156643582) has the molecular formula C19H20BF3O3 and a molecular weight of 364.17 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
PubChem CID156643582
Molecular FormulaC19H20BF3O3
Molecular Weight364.17 g/mol
Exact Mass364.15
IUPAC Name4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)OC1(C)C
InChIInChI=1S/C19H20BF3O3/c1-17(2)18(3,4)26-20(25-17)15-9-5-13(6-10-15)14-7-11-16(12-8-14)24-19(21,22)23/h5-12H,1-4H3
InChIKeyOVNKVKIOYOZHRA-UHFFFAOYSA-N
XLogP4.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 54.55
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

2-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168800360
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 91759187
ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142362387
4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 150908968
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane
CID 139617397
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843
4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
CID 113249369
2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987170

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane (CID 156643582) is 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is OVNKVKIOYOZHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BF3O3/c1-17(2)18(3,4)26-20(25-17)15-9-5-13(6-10-15)14-7-11-16(12-8-14)24-19(21,22)23/h5-12H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 364.17 g/mol, XLogP of 4.55, 3 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-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 156643582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).