5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane

C14H23BFNO2 — CID 171113312

IUPAC5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane
SMILESCC1(C)OB(C(F)=C2CCNC3CCC23)OC1(C)C
InChIInChI=1S/C14H23BFNO2/c1-13(2)14(3,4)19-15(18-13)12(16)10-7-8-17-11-6-5-9(10)11/h9,11,17H,5-8H2,1-4H3
InChIKeyZXKUGHOCQQXZQR-UHFFFAOYSA-N
MW267.15 g/mol
LogP2.61
Rot. Bonds1

About 5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane

5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane (PubChem CID 171113312) has the molecular formula C14H23BFNO2 and a molecular weight of 267.15 g/mol. Its IUPAC name is 5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane.

Molecular Properties

Compound Name5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane
PubChem CID171113312
Molecular FormulaC14H23BFNO2
Molecular Weight267.15 g/mol
Exact Mass267.18
IUPAC Name5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane
SMILESCC1(C)OB(C(F)=C2CCNC3CCC23)OC1(C)C
InChIInChI=1S/C14H23BFNO2/c1-13(2)14(3,4)19-15(18-13)12(16)10-7-8-17-11-6-5-9(10)11/h9,11,17H,5-8H2,1-4H3
InChIKeyZXKUGHOCQQXZQR-UHFFFAOYSA-N
XLogP2.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.15
LogP ≤ 52.61
H-Bond Donors ≤ 51
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
2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113321
2-[fluoro-[2-(4-fluorophenyl)cyclopentylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114411
2-[[2-(cyclopropylmethyl)cyclopentylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114503
2-[fluoro-(4-methyloxolan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114266
2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114163
2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114166
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
2-[fluoro-[4-(2-fluoroethoxy)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112660
2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114219

Frequently Asked Questions

What is the IUPAC name of 5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane?
The IUPAC name of 5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane (CID 171113312) is 5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane.
What is the SMILES notation for 5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane?
The canonical SMILES for 5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane is CC1(C)OB(C(F)=C2CCNC3CCC23)OC1(C)C.
What is the InChIKey of 5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane?
The InChIKey is ZXKUGHOCQQXZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BFNO2/c1-13(2)14(3,4)19-15(18-13)12(16)10-7-8-17-11-6-5-9(10)11/h9,11,17H,5-8H2,1-4H3.
What are the key properties of 5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane?
5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane has a molecular weight of 267.15 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane is sourced from PubChem (CID 171113312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).