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

C17H25BFNO2S — CID 171114457

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine
SMILESCC1(C)OB(C(F)=C(c2cccs2)C2CCNCC2)OC1(C)C
InChIInChI=1S/C17H25BFNO2S/c1-16(2)17(3,4)22-18(21-16)15(19)14(13-6-5-11-23-13)12-7-9-20-10-8-12/h5-6,11-12,20H,7-10H2,1-4H3
InChIKeyQRGCBRNUKLIEJV-UHFFFAOYSA-N
MW337.27 g/mol
LogP4.06
Rot. Bonds3

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine (PubChem CID 171114457) has the molecular formula C17H25BFNO2S and a molecular weight of 337.27 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine
PubChem CID171114457
Molecular FormulaC17H25BFNO2S
Molecular Weight337.27 g/mol
Exact Mass337.17
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine
SMILESCC1(C)OB(C(F)=C(c2cccs2)C2CCNCC2)OC1(C)C
InChIInChI=1S/C17H25BFNO2S/c1-16(2)17(3,4)22-18(21-16)15(19)14(13-6-5-11-23-13)12-7-9-20-10-8-12/h5-6,11-12,20H,7-10H2,1-4H3
InChIKeyQRGCBRNUKLIEJV-UHFFFAOYSA-N
XLogP4.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-Fluoro-1-(2-methylthiophen-3-yl)ethyl]piperidine
CID 102839228
3-[Fluoro-(2-methylthiophen-3-yl)methyl]piperidine
CID 102839232
4-(1-Fluoro-2-thiophen-2-ylethyl)piperidine
CID 112563668
4-(1-Fluoro-3-thiophen-2-ylpropyl)piperidine
CID 112563744
4-[Fluoro-(3-methylthiophen-2-yl)methyl]piperidine
CID 112563795
4-[Fluoro-(5-methylthiophen-3-yl)methyl]piperidine
CID 112563898
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine (CID 171114457) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine is CC1(C)OB(C(F)=C(c2cccs2)C2CCNCC2)OC1(C)C.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine?
The InChIKey is QRGCBRNUKLIEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BFNO2S/c1-16(2)17(3,4)22-18(21-16)15(19)14(13-6-5-11-23-13)12-7-9-20-10-8-12/h5-6,11-12,20H,7-10H2,1-4H3.
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine has a molecular weight of 337.27 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine is sourced from PubChem (CID 171114457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).