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

C21H22BCl2F3O4 — CID 171814117

IUPAC2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22BCl2F3O4/c1-12(13-6-8-15(23)16(24)10-13)28-17-9-7-14(11-18(17)29-21(25,26)27)22-30-19(2,3)20(4,5)31-22/h6-12H,1-5H3
InChIKeyYCLPUZBZHICCNE-UHFFFAOYSA-N
MW477.12 g/mol
LogP6.33
Rot. Bonds5

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

2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171814117) has the molecular formula C21H22BCl2F3O4 and a molecular weight of 477.12 g/mol. Its IUPAC name is 2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171814117
Molecular FormulaC21H22BCl2F3O4
Molecular Weight477.12 g/mol
Exact Mass476.09
IUPAC Name2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22BCl2F3O4/c1-12(13-6-8-15(23)16(24)10-13)28-17-9-7-14(11-18(17)29-21(25,26)27)22-30-19(2,3)20(4,5)31-22/h6-12H,1-5H3
InChIKeyYCLPUZBZHICCNE-UHFFFAOYSA-N
XLogP6.33
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.12
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171814117) is 2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)(F)F)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YCLPUZBZHICCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BCl2F3O4/c1-12(13-6-8-15(23)16(24)10-13)28-17-9-7-14(11-18(17)29-21(25,26)27)22-30-19(2,3)20(4,5)31-22/h6-12H,1-5H3.
What are the key properties of 2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 477.12 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171814117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).