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

C13H22BFO2 — CID 171110094

IUPAC2-[2-(2-ethylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC1CC1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H22BFO2/c1-6-9-7-10(9)8-11(15)14-16-12(2,3)13(4,5)17-14/h8-10H,6-7H2,1-5H3
InChIKeyIODUSUVDWSUCCD-UHFFFAOYSA-N
MW240.13 g/mol
LogP3.52
Rot. Bonds3

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

2-[2-(2-ethylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110094) has the molecular formula C13H22BFO2 and a molecular weight of 240.13 g/mol. Its IUPAC name is 2-[2-(2-ethylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(2-ethylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110094
Molecular FormulaC13H22BFO2
Molecular Weight240.13 g/mol
Exact Mass240.17
IUPAC Name2-[2-(2-ethylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC1CC1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H22BFO2/c1-6-9-7-10(9)8-11(15)14-16-12(2,3)13(4,5)17-14/h8-10H,6-7H2,1-5H3
InChIKeyIODUSUVDWSUCCD-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
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-[4-(Fluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123316535
2-[(4R)-4-(fluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 173604197
2-(4-Fluoro-4-propan-2-ylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 133668981
2-[2-(1-Fluorocyclopropyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165465476
2-(2-Cyclopropyl-1-fluoroethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109674
2-(3-Ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109942
2-[4-(2,2-Difluorocyclopropyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110001
2-(1-Fluoro-5-methyl-3-propan-2-ylhex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110015
2-[2-(4,4-Difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110034
2-(1-Fluoro-4-methylhept-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110036
2-(4-Cyclopropyl-1-fluorohex-1-en-5-ynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110100
2-(1,5-Difluoro-5-methylhex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110181

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(2-ethylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110094) is 2-[2-(2-ethylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(2-ethylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(2-ethylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCC1CC1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-(2-ethylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IODUSUVDWSUCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BFO2/c1-6-9-7-10(9)8-11(15)14-16-12(2,3)13(4,5)17-14/h8-10H,6-7H2,1-5H3.
What are the key properties of 2-[2-(2-ethylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(2-ethylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 240.13 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).