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

C14H15BF6O3 — CID 150908968

IUPAC4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OC(F)(F)F)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C14H15BF6O3/c1-11(2)12(3,4)24-15(23-11)8-5-6-10(22-14(19,20)21)9(7-8)13(16,17)18/h5-7H,1-4H3
InChIKeyLBOYBLALBAYNLB-UHFFFAOYSA-N
MW356.07 g/mol
LogP3.90
Rot. Bonds2

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

4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 150908968) has the molecular formula C14H15BF6O3 and a molecular weight of 356.07 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID150908968
Molecular FormulaC14H15BF6O3
Molecular Weight356.07 g/mol
Exact Mass356.10
IUPAC Name4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OC(F)(F)F)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C14H15BF6O3/c1-11(2)12(3,4)24-15(23-11)8-5-6-10(22-14(19,20)21)9(7-8)13(16,17)18/h5-7H,1-4H3
InChIKeyLBOYBLALBAYNLB-UHFFFAOYSA-N
XLogP3.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.07
LogP ≤ 53.90
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-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 58494057
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
CID 175457600
CID 175457600
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol
CID 67294073
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride
CID 146049158
4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 91526823
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)-2-(trifluoromethyl)phenyl]methanesulfinate
CID 174761191
4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
CID 156643582
2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171814117
[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 150029218
[2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 162611613

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (CID 150908968) is 4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(OC(F)(F)F)c(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is LBOYBLALBAYNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BF6O3/c1-11(2)12(3,4)24-15(23-11)8-5-6-10(22-14(19,20)21)9(7-8)13(16,17)18/h5-7H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 356.07 g/mol, XLogP of 3.90, 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-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 150908968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).