2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone

C14H16F3NO2S — CID 169138648

IUPAC2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
SMILESC[C@H]1C[C@@]2(CCN1C(=O)C(F)(F)F)OCCc1ccsc12
InChIInChI=1S/C14H16F3NO2S/c1-9-8-13(4-5-18(9)12(19)14(15,16)17)11-10(2-6-20-13)3-7-21-11/h3,7,9H,2,4-6,8H2,1H3/t9-,13+/m0/s1
InChIKeyXNDKNANAWGPJCG-TVQRCGJNSA-N
MW319.35 g/mol
LogP3.09
Rot. Bonds

About 2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone

2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone (PubChem CID 169138648) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
PubChem CID169138648
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
SMILESC[C@H]1C[C@@]2(CCN1C(=O)C(F)(F)F)OCCc1ccsc12
InChIInChI=1S/C14H16F3NO2S/c1-9-8-13(4-5-18(9)12(19)14(15,16)17)11-10(2-6-20-13)3-7-21-11/h3,7,9H,2,4-6,8H2,1H3/t9-,13+/m0/s1
InChIKeyXNDKNANAWGPJCG-TVQRCGJNSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone (CID 169138648) is 2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone is C[C@H]1C[C@@]2(CCN1C(=O)C(F)(F)F)OCCc1ccsc12.
What is the InChIKey of 2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
The InChIKey is XNDKNANAWGPJCG-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c1-9-8-13(4-5-18(9)12(19)14(15,16)17)11-10(2-6-20-13)3-7-21-11/h3,7,9H,2,4-6,8H2,1H3/t9-,13+/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone has a molecular weight of 319.35 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 169138648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).