4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid

C18H22BFO4 — CID 171112641

IUPAC4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid
SMILESCC1(C)OB(C(F)=C2CC(c3ccc(C(=O)O)cc3)C2)OC1(C)C
InChIInChI=1S/C18H22BFO4/c1-17(2)18(3,4)24-19(23-17)15(20)14-9-13(10-14)11-5-7-12(8-6-11)16(21)22/h5-8,13H,9-10H2,1-4H3,(H,21,22)/b15-14-
InChIKeyYZUFNPLQMNQPQY-PFONDFGASA-N
MW332.18 g/mol
LogP4.12
Rot. Bonds3

About 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid

4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid (PubChem CID 171112641) has the molecular formula C18H22BFO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid
PubChem CID171112641
Molecular FormulaC18H22BFO4
Molecular Weight332.18 g/mol
Exact Mass332.16
IUPAC Name4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid
SMILESCC1(C)OB(C(F)=C2CC(c3ccc(C(=O)O)cc3)C2)OC1(C)C
InChIInChI=1S/C18H22BFO4/c1-17(2)18(3,4)24-19(23-17)15(20)14-9-13(10-14)11-5-7-12(8-6-11)16(21)22/h5-8,13H,9-10H2,1-4H3,(H,21,22)/b15-14-
InChIKeyYZUFNPLQMNQPQY-PFONDFGASA-N
XLogP4.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 54.12
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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
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-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]butanoic acid
CID 171113837
9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid
CID 171112137
2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol
CID 171113533
tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate
CID 171112683
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
4-(4-methylcyclohexyl)benzoic acid
CID 56632428
3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 171113834
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(1-phenylethyl)piperidine
CID 171114588
1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine
CID 171111962

Frequently Asked Questions

What is the IUPAC name of 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid?
The IUPAC name of 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid (CID 171112641) is 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid.
What is the SMILES notation for 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid?
The canonical SMILES for 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid is CC1(C)OB(C(F)=C2CC(c3ccc(C(=O)O)cc3)C2)OC1(C)C.
What is the InChIKey of 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid?
The InChIKey is YZUFNPLQMNQPQY-PFONDFGASA-N. The full InChI is InChI=1S/C18H22BFO4/c1-17(2)18(3,4)24-19(23-17)15(20)14-9-13(10-14)11-5-7-12(8-6-11)16(21)22/h5-8,13H,9-10H2,1-4H3,(H,21,22)/b15-14-.
What are the key properties of 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid?
4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid has a molecular weight of 332.18 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid is sourced from PubChem (CID 171112641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).