1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine

C15H20F3NO2S — CID 83985615

IUPAC1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCC(Cc1cc2c(s1)CCCC21OCCO1)NCC(F)(F)F
InChIInChI=1S/C15H20F3NO2S/c1-10(19-9-15(16,17)18)7-11-8-12-13(22-11)3-2-4-14(12)20-5-6-21-14/h8,10,19H,2-7,9H2,1H3
InChIKeyHXPJKPXLTIBQAF-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.37
Rot. Bonds4

About 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine

1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine (PubChem CID 83985615) has the molecular formula C15H20F3NO2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine.

Molecular Properties

Compound Name1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine
PubChem CID83985615
Molecular FormulaC15H20F3NO2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC Name1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCC(Cc1cc2c(s1)CCCC21OCCO1)NCC(F)(F)F
InChIInChI=1S/C15H20F3NO2S/c1-10(19-9-15(16,17)18)7-11-8-12-13(22-11)3-2-4-14(12)20-5-6-21-14/h8,10,19H,2-7,9H2,1H3
InChIKeyHXPJKPXLTIBQAF-UHFFFAOYSA-N
XLogP3.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine?
The IUPAC name of 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) is 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine.
What is the SMILES notation for 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine?
The canonical SMILES for 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine is CC(Cc1cc2c(s1)CCCC21OCCO1)NCC(F)(F)F.
What is the InChIKey of 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine?
The InChIKey is HXPJKPXLTIBQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2S/c1-10(19-9-15(16,17)18)7-11-8-12-13(22-11)3-2-4-14(12)20-5-6-21-14/h8,10,19H,2-7,9H2,1H3.
What are the key properties of 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine?
1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine has a molecular weight of 335.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine is sourced from PubChem (CID 83985615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).