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

C12H18BF3O2 — CID 171109903

IUPAC2-[2-(2,2-difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC1(F)F
InChIInChI=1S/C12H18BF3O2/c1-9(2)10(3,4)18-13(17-9)8(14)6-11(5)7-12(11,15)16/h6H,7H2,1-5H3
InChIKeyCVROOEXULDJCOX-UHFFFAOYSA-N
MW262.08 g/mol
LogP3.52
Rot. Bonds2

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

2-[2-(2,2-difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171109903) has the molecular formula C12H18BF3O2 and a molecular weight of 262.08 g/mol. Its IUPAC name is 2-[2-(2,2-difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(2,2-difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171109903
Molecular FormulaC12H18BF3O2
Molecular Weight262.08 g/mol
Exact Mass262.14
IUPAC Name2-[2-(2,2-difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC1(F)F
InChIInChI=1S/C12H18BF3O2/c1-9(2)10(3,4)18-13(17-9)8(14)6-11(5)7-12(11,15)16/h6H,7H2,1-5H3
InChIKeyCVROOEXULDJCOX-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.08
LogP ≤ 53.52
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-(1-Ethenylcyclopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165605375
4,4,5,5-Tetramethyl-2-(4,4,4-trifluorobut-1-en-2-yl)-1,3,2-dioxaborolane
CID 145199862
2-[(Z)-1-fluoropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164530123
2-[2-(1-Fluorocyclopropyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165465476
(Z)-4,4,5,5-Tetramethyl-2-(1,4,4,4-tetrafluorobut-1-en-1-yl)-1,3,2-dioxaborolane
CID 170903402
2-(2-Cyclopropyl-1-fluoroethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109674
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-[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
4,4,5,5-Tetramethyl-2-(1,7,7,7-tetrafluorohept-1-enyl)-1,3,2-dioxaborolane
CID 171110101

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(2,2-difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171109903) is 2-[2-(2,2-difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(2,2-difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(2,2-difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC1(F)F.
What is the InChIKey of 2-[2-(2,2-difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CVROOEXULDJCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BF3O2/c1-9(2)10(3,4)18-13(17-9)8(14)6-11(5)7-12(11,15)16/h6H,7H2,1-5H3.
What are the key properties of 2-[2-(2,2-difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(2,2-difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 262.08 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoro-1-methylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171109903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).