2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine

C13H16F3NO2S — CID 83985617

IUPAC2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine
SMILESFC(F)(F)CNCc1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)8-17-7-9-6-10-11(20-9)2-1-3-12(10)18-4-5-19-12/h6,17H,1-5,7-8H2
InChIKeyJYRZEZRLDYYKHK-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.94
Rot. Bonds3

About 2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine

2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine (PubChem CID 83985617) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine
PubChem CID83985617
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine
SMILESFC(F)(F)CNCc1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)8-17-7-9-6-10-11(20-9)2-1-3-12(10)18-4-5-19-12/h6,17H,1-5,7-8H2
InChIKeyJYRZEZRLDYYKHK-UHFFFAOYSA-N
XLogP2.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine
CID 83985507
2,2,2-trifluoro-N-[(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 83985508
N-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine
CID 83985563
N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 83985564
1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 83985615
2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine
CID 83985616
2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 83985671
2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol
CID 83985592
1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine
CID 83985593
1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropan-1-amine
CID 83985594
1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylbutan-1-amine
CID 83985595
spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine
CID 83985596

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine (CID 83985617) is 2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine is FC(F)(F)CNCc1cc2c(s1)CCCC21OCCO1.
What is the InChIKey of 2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine?
The InChIKey is JYRZEZRLDYYKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c14-13(15,16)8-17-7-9-6-10-11(20-9)2-1-3-12(10)18-4-5-19-12/h6,17H,1-5,7-8H2.
What are the key properties of 2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine?
2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine has a molecular weight of 307.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine is sourced from PubChem (CID 83985617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).