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

C17H21BBrFO2 — CID 171114166

IUPAC2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CCC2c2cccc(Br)c2)OC1(C)C
InChIInChI=1S/C17H21BBrFO2/c1-16(2)17(3,4)22-18(21-16)15(20)14-9-8-13(14)11-6-5-7-12(19)10-11/h5-7,10,13H,8-9H2,1-4H3
InChIKeyXPJUYLISLJXAIO-UHFFFAOYSA-N
MW367.07 g/mol
LogP5.18
Rot. Bonds2

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

2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171114166) has the molecular formula C17H21BBrFO2 and a molecular weight of 367.07 g/mol. Its IUPAC name is 2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171114166
Molecular FormulaC17H21BBrFO2
Molecular Weight367.07 g/mol
Exact Mass366.08
IUPAC Name2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CCC2c2cccc(Br)c2)OC1(C)C
InChIInChI=1S/C17H21BBrFO2/c1-16(2)17(3,4)22-18(21-16)15(20)14-9-8-13(14)11-6-5-7-12(19)10-11/h5-7,10,13H,8-9H2,1-4H3
InChIKeyXPJUYLISLJXAIO-UHFFFAOYSA-N
XLogP5.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.07
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114163
2-[fluoro-[2-(4-fluorophenyl)cyclopentylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114411
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268
3-(3-bromophenyl)-2,2-dimethyloxirane
CID 87295088
6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline
CID 171112823
2-[2-(3-bromophenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113032
(3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 167461862
5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane
CID 171113312
2-[[2-(cyclopropylmethyl)cyclopentylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114503
1-bromo-3-[(1R)-2,2-difluorocyclopropyl]benzene
CID 97296884
3-(3-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802337
2-[fluoro-(4-fluoro-2,3-dihydroinden-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114597

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171114166) is 2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=C2CCC2c2cccc(Br)c2)OC1(C)C.
What is the InChIKey of 2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XPJUYLISLJXAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BBrFO2/c1-16(2)17(3,4)22-18(21-16)15(20)14-9-8-13(14)11-6-5-7-12(19)10-11/h5-7,10,13H,8-9H2,1-4H3.
What are the key properties of 2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 367.07 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171114166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).