6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one

C14H20BFO3 — CID 171113532

IUPAC6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one
SMILESCC1(C)OB(C(F)=C2CC3(CC(=O)C3)C2)OC1(C)C
InChIInChI=1S/C14H20BFO3/c1-12(2)13(3,4)19-15(18-12)11(16)9-5-14(6-9)7-10(17)8-14/h5-8H2,1-4H3
InChIKeyQEGLGYIQJPTUIW-UHFFFAOYSA-N
MW266.12 g/mol
LogP2.98
Rot. Bonds1

About 6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one

6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one (PubChem CID 171113532) has the molecular formula C14H20BFO3 and a molecular weight of 266.12 g/mol. Its IUPAC name is 6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one.

Molecular Properties

Compound Name6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one
PubChem CID171113532
Molecular FormulaC14H20BFO3
Molecular Weight266.12 g/mol
Exact Mass266.15
IUPAC Name6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one
SMILESCC1(C)OB(C(F)=C2CC3(CC(=O)C3)C2)OC1(C)C
InChIInChI=1S/C14H20BFO3/c1-12(2)13(3,4)19-15(18-12)11(16)9-5-14(6-9)7-10(17)8-14/h5-8H2,1-4H3
InChIKeyQEGLGYIQJPTUIW-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 52.98
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-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol
CID 171113533
2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptane-6-carboxylic acid
CID 171113403
2-[[3-(difluoromethyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114559
2-[(4,4-difluorocyclohexylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114561
8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one
CID 171113812
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-propylpiperidine
CID 171112005
2-[fluoro-[4-(2-methylpropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114248
4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid
CID 171112641
2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]butanoic acid
CID 171113837
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(1-phenylethyl)piperidine
CID 171114588
N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide
CID 171113623
tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate
CID 171113310

Frequently Asked Questions

What is the IUPAC name of 6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one?
The IUPAC name of 6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one (CID 171113532) is 6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one.
What is the SMILES notation for 6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one?
The canonical SMILES for 6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one is CC1(C)OB(C(F)=C2CC3(CC(=O)C3)C2)OC1(C)C.
What is the InChIKey of 6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one?
The InChIKey is QEGLGYIQJPTUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BFO3/c1-12(2)13(3,4)19-15(18-12)11(16)9-5-14(6-9)7-10(17)8-14/h5-8H2,1-4H3.
What are the key properties of 6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one?
6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one has a molecular weight of 266.12 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one is sourced from PubChem (CID 171113532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).