2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H20BF3O2 — CID 171112630

IUPAC2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CC(c3ccc(F)cc3F)C2)OC1(C)C
InChIInChI=1S/C17H20BF3O2/c1-16(2)17(3,4)23-18(22-16)15(21)11-7-10(8-11)13-6-5-12(19)9-14(13)20/h5-6,9-10H,7-8H2,1-4H3/b15-11-
InChIKeyBHPLGDNWIQQJER-PTNGSMBKSA-N
MW324.15 g/mol
LogP4.70
Rot. Bonds2

About 2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171112630) has the molecular formula C17H20BF3O2 and a molecular weight of 324.15 g/mol. Its IUPAC name is 2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171112630
Molecular FormulaC17H20BF3O2
Molecular Weight324.15 g/mol
Exact Mass324.15
IUPAC Name2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CC(c3ccc(F)cc3F)C2)OC1(C)C
InChIInChI=1S/C17H20BF3O2/c1-16(2)17(3,4)23-18(22-16)15(21)11-7-10(8-11)13-6-5-12(19)9-14(13)20/h5-6,9-10H,7-8H2,1-4H3/b15-11-
InChIKeyBHPLGDNWIQQJER-PTNGSMBKSA-N
XLogP4.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 54.70
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-[[3-(difluoromethyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114559
4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid
CID 171112641
2-[fluoro-(5-fluoro-2,3-dihydroinden-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114571
2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine
CID 171112749
3-(2,4-difluorophenyl)-2-methyloxiran-2-ol
CID 57033159
2-[[3-[(4-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113686
2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113685
2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 171113666
2-[fluoro-[2-(4-fluorophenyl)cyclopentylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114411
2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine
CID 171113589
N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide
CID 171113623

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171112630) is 2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=C2CC(c3ccc(F)cc3F)C2)OC1(C)C.
What is the InChIKey of 2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BHPLGDNWIQQJER-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H20BF3O2/c1-16(2)17(3,4)23-18(22-16)15(21)11-7-10(8-11)13-6-5-12(19)9-14(13)20/h5-6,9-10H,7-8H2,1-4H3/b15-11-.
What are the key properties of 2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 324.15 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171112630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).