4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane

C17H31B2F3O4 — CID 162417819

IUPAC4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(CCCC(F)(F)F)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C17H31B2F3O4/c1-13(2)14(3,4)24-18(23-13)12(10-9-11-17(20,21)22)19-25-15(5,6)16(7,8)26-19/h12H,9-11H2,1-8H3
InChIKeyCEXIVPDYAKTQEV-UHFFFAOYSA-N
MW378.05 g/mol
LogP4.81
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane (PubChem CID 162417819) has the molecular formula C17H31B2F3O4 and a molecular weight of 378.05 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane
PubChem CID162417819
Molecular FormulaC17H31B2F3O4
Molecular Weight378.05 g/mol
Exact Mass378.24
IUPAC Name4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(CCCC(F)(F)F)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C17H31B2F3O4/c1-13(2)14(3,4)24-18(23-13)12(10-9-11-17(20,21)22)19-25-15(5,6)16(7,8)26-19/h12H,9-11H2,1-8H3
InChIKeyCEXIVPDYAKTQEV-UHFFFAOYSA-N
XLogP4.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.05
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-(Fluoro(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168448358
4,4,5,5-Tetramethyl-2-[3,3,3-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,2-dioxaborolane
CID 102038730
4,4,5,5-Tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane
CID 169246558
4,4,5,5-Tetramethyl-2-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]pentan-3-yl]-1,3,2-dioxaborolane
CID 101505485
4,4,5,5-tetramethyl-2-[(2S,4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane
CID 154712093
4,4,5,5-Tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]-1,3,2-dioxaborolane
CID 154713166
4,4,5,5-Tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane
CID 176421574
4,4,5,5-Tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-yl]-1,3,2-dioxaborolane
CID 176421722
2-(3,3-Difluorocyclopentyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155894846
1,5-Pentanediboronic acid pinacol ester
CID 46739063

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane (CID 162417819) is 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane is CC1(C)OB(C(CCCC(F)(F)F)B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane?
The InChIKey is CEXIVPDYAKTQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31B2F3O4/c1-13(2)14(3,4)24-18(23-13)12(10-9-11-17(20,21)22)19-25-15(5,6)16(7,8)26-19/h12H,9-11H2,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane has a molecular weight of 378.05 g/mol, XLogP of 4.81, 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-[5,5,5-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 162417819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).