2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone

C16H17F3OS — CID 135036103

IUPAC2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone
SMILESO=C(C1SC2CCCCC2C1c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H17F3OS/c17-16(18,19)15(20)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)21-14/h1-3,6-7,11-14H,4-5,8-9H2
InChIKeyXSRVLCYXZMCSII-UHFFFAOYSA-N
MW314.37 g/mol
LogP4.58
Rot. Bonds2

About 2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone

2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone (PubChem CID 135036103) has the molecular formula C16H17F3OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone
PubChem CID135036103
Molecular FormulaC16H17F3OS
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone
SMILESO=C(C1SC2CCCCC2C1c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H17F3OS/c17-16(18,19)15(20)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)21-14/h1-3,6-7,11-14H,4-5,8-9H2
InChIKeyXSRVLCYXZMCSII-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone (CID 135036103) is 2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone is O=C(C1SC2CCCCC2C1c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone?
The InChIKey is XSRVLCYXZMCSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3OS/c17-16(18,19)15(20)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)21-14/h1-3,6-7,11-14H,4-5,8-9H2.
What are the key properties of 2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone?
2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone has a molecular weight of 314.37 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 135036103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).