4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane

C11H18BF3O2 — CID 123563651

IUPAC4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane
SMILESC=C(C(C)B1OC(C)(C)C(C)(C)O1)C(F)(F)F
InChIInChI=1S/C11H18BF3O2/c1-7(11(13,14)15)8(2)12-16-9(3,4)10(5,6)17-12/h8H,1H2,2-6H3
InChIKeyQFSQNQLIIWQPAJ-UHFFFAOYSA-N
MW250.07 g/mol
LogP3.59
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane (PubChem CID 123563651) has the molecular formula C11H18BF3O2 and a molecular weight of 250.07 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane
PubChem CID123563651
Molecular FormulaC11H18BF3O2
Molecular Weight250.07 g/mol
Exact Mass250.14
IUPAC Name4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane
SMILESC=C(C(C)B1OC(C)(C)C(C)(C)O1)C(F)(F)F
InChIInChI=1S/C11H18BF3O2/c1-7(11(13,14)15)8(2)12-16-9(3,4)10(5,6)17-12/h8H,1H2,2-6H3
InChIKeyQFSQNQLIIWQPAJ-UHFFFAOYSA-N
XLogP3.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-Tetramethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborolane
CID 72221211
2-(But-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86724022
4,4,5,5-Tetramethyl-2-(3,3,3-trifluoro-2-methylprop-1-en-1-yl)-1,3,2-dioxaborolane
CID 146049018
2-((4,4-Difluorocyclohexylidene)methyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155291396
2-(3,3-Difluoro-2-methylprop-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165604435
2-(2-Ethylbut-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165663597
2-(2,3-Dimethylbut-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170902920
(E)-4,4,5,5-tetramethyl-2-(4,4,4-trifluorobut-2-en-1-yl)-1,3,2-dioxaborolane
CID 165415799
(Z)-1-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolane-2-yl)-4,4,4-trifluoro-2-butene
CID 132542112
2-[2-(Difluoromethylidene)butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 141667955
4,4,5,5-Tetramethyl-2-(4,4,4-trifluorobut-1-en-2-yl)-1,3,2-dioxaborolane
CID 145199862
CID 159917882
CID 159917882

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane (CID 123563651) is 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane is C=C(C(C)B1OC(C)(C)C(C)(C)O1)C(F)(F)F.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane?
The InChIKey is QFSQNQLIIWQPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BF3O2/c1-7(11(13,14)15)8(2)12-16-9(3,4)10(5,6)17-12/h8H,1H2,2-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane has a molecular weight of 250.07 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)but-3-en-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 123563651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).