methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate

C16H16F3NO2S — CID 58817563

IUPACmethyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2csc3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C16H16F3NO2S/c1-22-15(21)20-6-4-10(5-7-20)13-9-23-14-8-11(16(17,18)19)2-3-12(13)14/h2-3,8-10H,4-7H2,1H3
InChIKeyHTQHTQWNIYHRAA-UHFFFAOYSA-N
MW343.37 g/mol
LogP4.87
Rot. Bonds1

About methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate

methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate (PubChem CID 58817563) has the molecular formula C16H16F3NO2S and a molecular weight of 343.37 g/mol. Its IUPAC name is methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
PubChem CID58817563
Molecular FormulaC16H16F3NO2S
Molecular Weight343.37 g/mol
Exact Mass343.09
IUPAC Namemethyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2csc3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C16H16F3NO2S/c1-22-15(21)20-6-4-10(5-7-20)13-9-23-14-8-11(16(17,18)19)2-3-12(13)14/h2-3,8-10H,4-7H2,1H3
InChIKeyHTQHTQWNIYHRAA-UHFFFAOYSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate (CID 58817563) is methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2csc3cc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate?
The InChIKey is HTQHTQWNIYHRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2S/c1-22-15(21)20-6-4-10(5-7-20)13-9-23-14-8-11(16(17,18)19)2-3-12(13)14/h2-3,8-10H,4-7H2,1H3.
What are the key properties of methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate?
methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate has a molecular weight of 343.37 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58817563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).