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

C14H18F3NO2S — CID 83985616

IUPAC2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine
SMILESFC(F)(F)CNCCc1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C14H18F3NO2S/c15-14(16,17)9-18-5-3-10-8-11-12(21-10)2-1-4-13(11)19-6-7-20-13/h8,18H,1-7,9H2
InChIKeyCBZBBPDVQLPXOW-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.98
Rot. Bonds4

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

2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine (PubChem CID 83985616) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine
PubChem CID83985616
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine
SMILESFC(F)(F)CNCCc1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C14H18F3NO2S/c15-14(16,17)9-18-5-3-10-8-11-12(21-10)2-1-4-13(11)19-6-7-20-13/h8,18H,1-7,9H2
InChIKeyCBZBBPDVQLPXOW-UHFFFAOYSA-N
XLogP2.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine (CID 83985616) is 2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine is FC(F)(F)CNCCc1cc2c(s1)CCCC21OCCO1.
What is the InChIKey of 2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine?
The InChIKey is CBZBBPDVQLPXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c15-14(16,17)9-18-5-3-10-8-11-12(21-10)2-1-4-13(11)19-6-7-20-13/h8,18H,1-7,9H2.
What are the key properties of 2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine?
2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine has a molecular weight of 321.36 g/mol, XLogP of 2.98, 4 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-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine is sourced from PubChem (CID 83985616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).