4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane

C11H18BF3O2 — CID 135392987

IUPAC4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2CC(C(F)(F)F)C2)OC1(C)C
InChIInChI=1S/C11H18BF3O2/c1-9(2)10(3,4)17-12(16-9)8-5-7(6-8)11(13,14)15/h7-8H,5-6H2,1-4H3
InChIKeyDYZZLWORPHWXKV-UHFFFAOYSA-N
MW250.07 g/mol
LogP3.42
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane (PubChem CID 135392987) 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)cyclobutyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane
PubChem CID135392987
Molecular FormulaC11H18BF3O2
Molecular Weight250.07 g/mol
Exact Mass250.14
IUPAC Name4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2CC(C(F)(F)F)C2)OC1(C)C
InChIInChI=1S/C11H18BF3O2/c1-9(2)10(3,4)17-12(16-9)8-5-7(6-8)11(13,14)15/h7-8H,5-6H2,1-4H3
InChIKeyDYZZLWORPHWXKV-UHFFFAOYSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid
CID 169150951
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phosphane
CID 142863391
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol
CID 115035375
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolidine
CID 168837814
4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
CID 176808121
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine;hydrochloride
CID 53216775
tert-butyl (1S,5R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71135953
(5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one
CID 129406662
2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 89159384
4,4,5,5-tetramethyl-2-[(1S,2R)-2-methylcyclopentyl]-1,3,2-dioxaborolane
CID 101198944
3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine
CID 176634358
2-(3,4-dimethylcyclohex-3-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102261791

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane (CID 135392987) is 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane is CC1(C)OB(C2CC(C(F)(F)F)C2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane?
The InChIKey is DYZZLWORPHWXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BF3O2/c1-9(2)10(3,4)17-12(16-9)8-5-7(6-8)11(13,14)15/h7-8H,5-6H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane has a molecular weight of 250.07 g/mol, XLogP of 3.42, 1 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)cyclobutyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 135392987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).