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

C18H27BFNO2S — CID 171112681

IUPAC4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C2CCNCC2)s1
InChIInChI=1S/C18H27BFNO2S/c1-12(16(20)19-22-17(2,3)18(4,5)23-19)14-6-7-15(24-14)13-8-10-21-11-9-13/h6-7,13,21H,8-11H2,1-5H3
InChIKeySRVFWQVUZHVWSI-UHFFFAOYSA-N
MW351.30 g/mol
LogP4.55
Rot. Bonds3

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

4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine (PubChem CID 171112681) has the molecular formula C18H27BFNO2S and a molecular weight of 351.30 g/mol. Its IUPAC name is 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine.

Molecular Properties

Compound Name4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine
PubChem CID171112681
Molecular FormulaC18H27BFNO2S
Molecular Weight351.30 g/mol
Exact Mass351.18
IUPAC Name4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C2CCNCC2)s1
InChIInChI=1S/C18H27BFNO2S/c1-12(16(20)19-22-17(2,3)18(4,5)23-19)14-6-7-15(24-14)13-8-10-21-11-9-13/h6-7,13,21H,8-11H2,1-5H3
InChIKeySRVFWQVUZHVWSI-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
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

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-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine?
The IUPAC name of 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine (CID 171112681) is 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine.
What is the SMILES notation for 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine?
The canonical SMILES for 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C2CCNCC2)s1.
What is the InChIKey of 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine?
The InChIKey is SRVFWQVUZHVWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BFNO2S/c1-12(16(20)19-22-17(2,3)18(4,5)23-19)14-6-7-15(24-14)13-8-10-21-11-9-13/h6-7,13,21H,8-11H2,1-5H3.
What are the key properties of 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine?
4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine has a molecular weight of 351.30 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine is sourced from PubChem (CID 171112681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).