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

C14H20BF5O2 — CID 171110049

IUPAC2-[2-[1-(2,2-difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CC2(CC(F)F)CC(F)(F)C2)OC1(C)C
InChIInChI=1S/C14H20BF5O2/c1-11(2)12(3,4)22-15(21-11)9(16)5-13(6-10(17)18)7-14(19,20)8-13/h5,10H,6-8H2,1-4H3
InChIKeyNEYJRFJFEZXCFW-UHFFFAOYSA-N
MW326.11 g/mol
LogP4.54
Rot. Bonds4

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

2-[2-[1-(2,2-difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110049) has the molecular formula C14H20BF5O2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 2-[2-[1-(2,2-difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-[1-(2,2-difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110049
Molecular FormulaC14H20BF5O2
Molecular Weight326.11 g/mol
Exact Mass326.15
IUPAC Name2-[2-[1-(2,2-difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CC2(CC(F)F)CC(F)(F)C2)OC1(C)C
InChIInChI=1S/C14H20BF5O2/c1-11(2)12(3,4)22-15(21-11)9(16)5-13(6-10(17)18)7-14(19,20)8-13/h5,10H,6-8H2,1-4H3
InChIKeyNEYJRFJFEZXCFW-UHFFFAOYSA-N
XLogP4.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 54.54
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
4,4,5,5-Tetramethyl-2-(1,6,6,6-tetrafluoro-3-methylhex-1-enyl)-1,3,2-dioxaborolane
CID 171109941
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-(3-Ethyl-1,5,5,5-tetrafluoropent-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109988
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
4,4,5,5-Tetramethyl-2-[1,5,5,5-tetrafluoro-3-(2,2,2-trifluoroethyl)pent-1-enyl]-1,3,2-dioxaborolane
CID 171110004
2-[1-Fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110005
2-[2-[3-(Difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110013
2-[3-(Difluoromethyl)-3-ethyl-1-fluoropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110019

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,2-difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-[1-(2,2-difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110049) is 2-[2-[1-(2,2-difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-[1-(2,2-difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-[1-(2,2-difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=CC2(CC(F)F)CC(F)(F)C2)OC1(C)C.
What is the InChIKey of 2-[2-[1-(2,2-difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is NEYJRFJFEZXCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BF5O2/c1-11(2)12(3,4)22-15(21-11)9(16)5-13(6-10(17)18)7-14(19,20)8-13/h5,10H,6-8H2,1-4H3.
What are the key properties of 2-[2-[1-(2,2-difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-[1-(2,2-difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 326.11 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2,2-difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).