2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H20BF3O2 — CID 171110096

IUPAC2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC(F)(F)C1
InChIInChI=1S/C13H20BF3O2/c1-10(2)11(3,4)19-14(18-10)9(15)6-12(5)7-13(16,17)8-12/h6H,7-8H2,1-5H3
InChIKeyDFAUSKWXBVFRDA-UHFFFAOYSA-N
MW276.11 g/mol
LogP3.91
Rot. Bonds2

About 2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110096) has the molecular formula C13H20BF3O2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110096
Molecular FormulaC13H20BF3O2
Molecular Weight276.11 g/mol
Exact Mass276.15
IUPAC Name2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC(F)(F)C1
InChIInChI=1S/C13H20BF3O2/c1-10(2)11(3,4)19-14(18-10)9(15)6-12(5)7-13(16,17)8-12/h6H,7-8H2,1-5H3
InChIKeyDFAUSKWXBVFRDA-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 53.91
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

4,4,5,5-Tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane
CID 171109941
2-[1-Fluoro-2-[1-(trifluoromethyl)cyclopentyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109954
2-(1,5-Difluoro-3,3-dimethylpent-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109995
2-[4-(2,2-Difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110001
4,4,5,5-Tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane
CID 171110003
2-[2-[3-(Difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110013
2-[3-(Difluoromethyl)-1-fluoro-3-methylpent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110018
2-[3-(Difluoromethyl)-3-ethyl-1-fluoropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110019
2-[1-Fluoro-2-[1-(2-fluoroethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110047
2-[2-[1-(2,2-Difluoroethyl)cyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110048
2-[2-[1-(2,2-Difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110049
2-[2-(1-Ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110050

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110096) is 2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC(F)(F)C1.
What is the InChIKey of 2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DFAUSKWXBVFRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BF3O2/c1-10(2)11(3,4)19-14(18-10)9(15)6-12(5)7-13(16,17)8-12/h6H,7-8H2,1-5H3.
What are the key properties of 2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 276.11 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluoro-1-methylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).