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

C16H22BF3O4 — CID 91526823

IUPAC4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
SMILESCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)(F)F
InChIInChI=1S/C16H22BF3O4/c1-6-9-21-12-8-7-11(10-13(12)22-16(18,19)20)17-23-14(2,3)15(4,5)24-17/h7-8,10H,6,9H2,1-5H3
InChIKeyZBYQPYZEUVEYFO-UHFFFAOYSA-N
MW346.15 g/mol
LogP3.67
Rot. Bonds5

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

4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane (PubChem CID 91526823) has the molecular formula C16H22BF3O4 and a molecular weight of 346.15 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
PubChem CID91526823
Molecular FormulaC16H22BF3O4
Molecular Weight346.15 g/mol
Exact Mass346.16
IUPAC Name4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
SMILESCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)(F)F
InChIInChI=1S/C16H22BF3O4/c1-6-9-21-12-8-7-11(10-13(12)22-16(18,19)20)17-23-14(2,3)15(4,5)24-17/h7-8,10H,6,9H2,1-5H3
InChIKeyZBYQPYZEUVEYFO-UHFFFAOYSA-N
XLogP3.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58879562
4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 150908968
CID 175457600
CID 175457600
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol
CID 67294073
2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147796105
2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171814117
2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486551
2-[6-butoxy-5-[2-butoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160905440
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one
CID 170534232
[2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 162611613
tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 162623448

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane (CID 91526823) is 4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane is CCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)(F)F.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The InChIKey is ZBYQPYZEUVEYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BF3O4/c1-6-9-21-12-8-7-11(10-13(12)22-16(18,19)20)17-23-14(2,3)15(4,5)24-17/h7-8,10H,6,9H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane has a molecular weight of 346.15 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 91526823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).