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

C18H23BClFO3 — CID 171113685

IUPAC2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CC(COc3cccc(Cl)c3)C2)OC1(C)C
InChIInChI=1S/C18H23BClFO3/c1-17(2)18(3,4)24-19(23-17)16(21)13-8-12(9-13)11-22-15-7-5-6-14(20)10-15/h5-7,10,12H,8-9,11H2,1-4H3/b16-13-
InChIKeyTYUOSUNAIQJWDU-SSZFMOIBSA-N
MW352.64 g/mol
LogP4.98
Rot. Bonds4

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

2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113685) has the molecular formula C18H23BClFO3 and a molecular weight of 352.64 g/mol. Its IUPAC name is 2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171113685
Molecular FormulaC18H23BClFO3
Molecular Weight352.64 g/mol
Exact Mass352.14
IUPAC Name2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CC(COc3cccc(Cl)c3)C2)OC1(C)C
InChIInChI=1S/C18H23BClFO3/c1-17(2)18(3,4)24-19(23-17)16(21)13-8-12(9-13)11-22-15-7-5-6-14(20)10-15/h5-7,10,12H,8-9,11H2,1-4H3/b16-13-
InChIKeyTYUOSUNAIQJWDU-SSZFMOIBSA-N
XLogP4.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.64
LogP ≤ 54.98
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-[[3-[(4-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113686
3-[(3-chlorophenoxy)methyl]oxetane
CID 116820115
2-[3-[(3-chlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776727
3-[(3-chlorophenoxy)methyl]azetidine;hydrochloride
CID 86262193
4-[(3-chlorophenoxy)methyl]piperidine
CID 26191052
2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112630
3-[(3-chlorophenoxy)methyl]pyrrolidine
CID 56830207
2-[[3-(difluoromethyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114559
2-[(3-chlorophenoxy)methyl]-4-methylmorpholine
CID 71048945
1-chloro-3-[[(1R,6S)-2,2,6-trimethylcyclohexyl]methoxy]benzene
CID 71582304
3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801374
methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate
CID 171113528

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113685) is 2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=C2CC(COc3cccc(Cl)c3)C2)OC1(C)C.
What is the InChIKey of 2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is TYUOSUNAIQJWDU-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H23BClFO3/c1-17(2)18(3,4)24-19(23-17)16(21)13-8-12(9-13)11-22-15-7-5-6-14(20)10-15/h5-7,10,12H,8-9,11H2,1-4H3/b16-13-.
What are the key properties of 2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 352.64 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).