4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane

C22H24BF3O3 — CID 166438471

IUPAC4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane
SMILESC=C(c1cccc(OCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1)C(F)(F)F
InChIInChI=1S/C22H24BF3O3/c1-15(22(24,25)26)17-7-6-8-19(13-17)27-14-16-9-11-18(12-10-16)23-28-20(2,3)21(4,5)29-23/h6-13H,1,14H2,2-5H3
InChIKeyKOCZDVJJVNIRJK-UHFFFAOYSA-N
MW404.24 g/mol
LogP5.14
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 166438471) has the molecular formula C22H24BF3O3 and a molecular weight of 404.24 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane
PubChem CID166438471
Molecular FormulaC22H24BF3O3
Molecular Weight404.24 g/mol
Exact Mass404.18
IUPAC Name4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane
SMILESC=C(c1cccc(OCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1)C(F)(F)F
InChIInChI=1S/C22H24BF3O3/c1-15(22(24,25)26)17-7-6-8-19(13-17)27-14-16-9-11-18(12-10-16)23-28-20(2,3)21(4,5)29-23/h6-13H,1,14H2,2-5H3
InChIKeyKOCZDVJJVNIRJK-UHFFFAOYSA-N
XLogP5.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.24
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane (CID 166438471) is 4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane is C=C(c1cccc(OCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1)C(F)(F)F.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is KOCZDVJJVNIRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BF3O3/c1-15(22(24,25)26)17-7-6-8-19(13-17)27-14-16-9-11-18(12-10-16)23-28-20(2,3)21(4,5)29-23/h6-13H,1,14H2,2-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 404.24 g/mol, XLogP of 5.14, 5 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-[[3-(3,3,3-trifluoroprop-1-en-2-yl)phenoxy]methyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 166438471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).