2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H26BFO3 — CID 171113321

IUPAC2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC1CCC(=C(F)B2OC(C)(C)C(C)(C)O2)C2CCC12
InChIInChI=1S/C16H26BFO3/c1-15(2)16(3,4)21-17(20-15)14(18)12-8-9-13(19-5)11-7-6-10(11)12/h10-11,13H,6-9H2,1-5H3
InChIKeyYKVGTKFEFSMNGW-UHFFFAOYSA-N
MW296.19 g/mol
LogP3.68
Rot. Bonds2

About 2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113321) has the molecular formula C16H26BFO3 and a molecular weight of 296.19 g/mol. Its IUPAC name is 2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171113321
Molecular FormulaC16H26BFO3
Molecular Weight296.19 g/mol
Exact Mass296.20
IUPAC Name2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC1CCC(=C(F)B2OC(C)(C)C(C)(C)O2)C2CCC12
InChIInChI=1S/C16H26BFO3/c1-15(2)16(3,4)21-17(20-15)14(18)12-8-9-13(19-5)11-7-6-10(11)12/h10-11,13H,6-9H2,1-5H3
InChIKeyYKVGTKFEFSMNGW-UHFFFAOYSA-N
XLogP3.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113323
5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane
CID 171113312
2-[[2-(cyclopropylmethyl)cyclopentylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114503
2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114163
2-[fluoro-(4-methyloxolan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114266
2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114166
2-[fluoro-[2-(4-fluorophenyl)cyclopentylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114411
2-[fluoro-[4-(2-fluoroethoxy)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112660
methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate
CID 171113528
2-[(4,4-difluorocyclohexylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114561
2-[fluoro-[4-(2-methylpropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114248
2-[[3-(difluoromethyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114559

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113321) is 2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COC1CCC(=C(F)B2OC(C)(C)C(C)(C)O2)C2CCC12.
What is the InChIKey of 2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YKVGTKFEFSMNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BFO3/c1-15(2)16(3,4)21-17(20-15)14(18)12-8-9-13(19-5)11-7-6-10(11)12/h10-11,13H,6-9H2,1-5H3.
What are the key properties of 2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 296.19 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).