4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine

C18H27BFNO2S — CID 171114085

IUPAC4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine
SMILESCc1ccc(C(=C(F)B2OC(C)(C)C(C)(C)O2)C2CCNCC2)s1
InChIInChI=1S/C18H27BFNO2S/c1-12-6-7-14(24-12)15(13-8-10-21-11-9-13)16(20)19-22-17(2,3)18(4,5)23-19/h6-7,13,21H,8-11H2,1-5H3
InChIKeySLGNUZGFWLWVJT-UHFFFAOYSA-N
MW351.30 g/mol
LogP4.37
Rot. Bonds3

About 4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine

4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine (PubChem CID 171114085) has the molecular formula C18H27BFNO2S and a molecular weight of 351.30 g/mol. Its IUPAC name is 4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine.

Molecular Properties

Compound Name4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine
PubChem CID171114085
Molecular FormulaC18H27BFNO2S
Molecular Weight351.30 g/mol
Exact Mass351.18
IUPAC Name4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine
SMILESCc1ccc(C(=C(F)B2OC(C)(C)C(C)(C)O2)C2CCNCC2)s1
InChIInChI=1S/C18H27BFNO2S/c1-12-6-7-14(24-12)15(13-8-10-21-11-9-13)16(20)19-22-17(2,3)18(4,5)23-19/h6-7,13,21H,8-11H2,1-5H3
InChIKeySLGNUZGFWLWVJT-UHFFFAOYSA-N
XLogP4.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine 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

4-[2-(5-Ethylthiophen-2-yl)-1-fluoroethyl]piperidine
CID 112563669
4-[Fluoro-(5-methylthiophen-2-yl)methyl]piperidine
CID 112563711
3-(2-Fluoro-1-thiophen-2-ylpropan-2-yl)piperidine
CID 112564792
3-[1-(5-Ethylthiophen-2-yl)-2-fluoropropan-2-yl]piperidine
CID 112564793
3-[1-Fluoro-1-(5-methylthiophen-2-yl)ethyl]piperidine
CID 112564832
3-(2-Fluoro-4-thiophen-2-ylbutan-2-yl)piperidine
CID 112564863
3-[1-Fluoro-1-(3-methylthiophen-2-yl)ethyl]piperidine
CID 112564915
3-(1-Fluoro-1-thiophen-2-ylethyl)piperidine
CID 112564974
3-[2-(5-Ethylthiophen-2-yl)-1-fluoroethyl]piperidine
CID 112565320
3-[Fluoro-(5-methylthiophen-2-yl)methyl]piperidine
CID 112565362
4-Fluoro-3-methyl-4-(5-methylthiophen-2-yl)piperidine
CID 130590339
4-{1-[5-(Trifluoromethyl)thiophen-2-yl]ethyl}piperidine
CID 165699295

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine?
The IUPAC name of 4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine (CID 171114085) is 4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine.
What is the SMILES notation for 4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine?
The canonical SMILES for 4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine is Cc1ccc(C(=C(F)B2OC(C)(C)C(C)(C)O2)C2CCNCC2)s1.
What is the InChIKey of 4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine?
The InChIKey is SLGNUZGFWLWVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BFNO2S/c1-12-6-7-14(24-12)15(13-8-10-21-11-9-13)16(20)19-22-17(2,3)18(4,5)23-19/h6-7,13,21H,8-11H2,1-5H3.
What are the key properties of 4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine?
4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine has a molecular weight of 351.30 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-1-(5-methylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine is sourced from PubChem (CID 171114085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).