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

C20H22BF3O3 — CID 113249369

IUPAC4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)OC1(C)C
InChIInChI=1S/C20H22BF3O3/c1-18(2)19(3,4)27-21(26-18)16-9-11-17(12-10-16)25-13-14-5-7-15(8-6-14)20(22,23)24/h5-12H,13H2,1-4H3
InChIKeyWWHKUPQIPGDPFH-UHFFFAOYSA-N
MW378.20 g/mol
LogP4.58
Rot. Bonds4

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

4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane (PubChem CID 113249369) has the molecular formula C20H22BF3O3 and a molecular weight of 378.20 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
PubChem CID113249369
Molecular FormulaC20H22BF3O3
Molecular Weight378.20 g/mol
Exact Mass378.16
IUPAC Name4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)OC1(C)C
InChIInChI=1S/C20H22BF3O3/c1-18(2)19(3,4)27-21(26-18)16-9-11-17(12-10-16)25-13-14-5-7-15(8-6-14)20(22,23)24/h5-12H,13H2,1-4H3
InChIKeyWWHKUPQIPGDPFH-UHFFFAOYSA-N
XLogP4.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 54.58
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-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140792052
2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123632386
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 123347336
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine
CID 71302196
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
(E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 142365758
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine
CID 177245514
2-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanamine
CID 105348964
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
2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane (CID 113249369) is 4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane?
The InChIKey is WWHKUPQIPGDPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BF3O3/c1-18(2)19(3,4)27-21(26-18)16-9-11-17(12-10-16)25-13-14-5-7-15(8-6-14)20(22,23)24/h5-12H,13H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane has a molecular weight of 378.20 g/mol, XLogP of 4.58, 4 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-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 113249369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).