4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine

C20H26BF2NO2S — CID 175706482

IUPAC4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine
SMILESCC1(C)OB(c2cc3cc(CN4CCC(F)(F)CC4)ccc3s2)OC1(C)C
InChIInChI=1S/C20H26BF2NO2S/c1-18(2)19(3,4)26-21(25-18)17-12-15-11-14(5-6-16(15)27-17)13-24-9-7-20(22,23)8-10-24/h5-6,11-12H,7-10,13H2,1-4H3
InChIKeyBLEHTTWUAZPNLE-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.43
Rot. Bonds3

About 4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine

4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine (PubChem CID 175706482) has the molecular formula C20H26BF2NO2S and a molecular weight of 393.31 g/mol. Its IUPAC name is 4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine.

Molecular Properties

Compound Name4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine
PubChem CID175706482
Molecular FormulaC20H26BF2NO2S
Molecular Weight393.31 g/mol
Exact Mass393.17
IUPAC Name4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine
SMILESCC1(C)OB(c2cc3cc(CN4CCC(F)(F)CC4)ccc3s2)OC1(C)C
InChIInChI=1S/C20H26BF2NO2S/c1-18(2)19(3,4)26-21(25-18)17-12-15-11-14(5-6-16(15)27-17)13-24-9-7-20(22,23)8-10-24/h5-6,11-12H,7-10,13H2,1-4H3
InChIKeyBLEHTTWUAZPNLE-UHFFFAOYSA-N
XLogP4.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine?
The IUPAC name of 4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine (CID 175706482) is 4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine.
What is the SMILES notation for 4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine?
The canonical SMILES for 4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine is CC1(C)OB(c2cc3cc(CN4CCC(F)(F)CC4)ccc3s2)OC1(C)C.
What is the InChIKey of 4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine?
The InChIKey is BLEHTTWUAZPNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BF2NO2S/c1-18(2)19(3,4)26-21(25-18)17-12-15-11-14(5-6-16(15)27-17)13-24-9-7-20(22,23)8-10-24/h5-6,11-12H,7-10,13H2,1-4H3.
What are the key properties of 4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine?
4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine has a molecular weight of 393.31 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperidine is sourced from PubChem (CID 175706482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).