2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H22BF3O2 — CID 171110050

IUPAC2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC(F)(F)C1
InChIInChI=1S/C14H22BF3O2/c1-6-13(8-14(17,18)9-13)7-10(16)15-19-11(2,3)12(4,5)20-15/h7H,6,8-9H2,1-5H3
InChIKeyATHFDEAEQYFKIP-UHFFFAOYSA-N
MW290.13 g/mol
LogP4.30
Rot. Bonds3

About 2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110050) has the molecular formula C14H22BF3O2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110050
Molecular FormulaC14H22BF3O2
Molecular Weight290.13 g/mol
Exact Mass290.17
IUPAC Name2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC(F)(F)C1
InChIInChI=1S/C14H22BF3O2/c1-6-13(8-14(17,18)9-13)7-10(16)15-19-11(2,3)12(4,5)20-15/h7H,6,8-9H2,1-5H3
InChIKeyATHFDEAEQYFKIP-UHFFFAOYSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 54.30
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

2-(2,2-Difluorospiro[3.5]non-7-en-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175968303
2-(3-Ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109942
2-[1-Fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109953
2-[1-Fluoro-2-[1-(trifluoromethyl)cyclopentyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109954
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110050) is 2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC(F)(F)C1.
What is the InChIKey of 2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ATHFDEAEQYFKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BF3O2/c1-6-13(8-14(17,18)9-13)7-10(16)15-19-11(2,3)12(4,5)20-15/h7H,6,8-9H2,1-5H3.
What are the key properties of 2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 290.13 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).