1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine

C15H22F3NOS — CID 83985562

IUPAC1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCCOC1CCCc2sc(CC(C)NCC(F)(F)F)cc21
InChIInChI=1S/C15H22F3NOS/c1-3-20-13-5-4-6-14-12(13)8-11(21-14)7-10(2)19-9-15(16,17)18/h8,10,13,19H,3-7,9H2,1-2H3
InChIKeyKZGXKDIGSQRXIE-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.24
Rot. Bonds6

About 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine

1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine (PubChem CID 83985562) has the molecular formula C15H22F3NOS and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
PubChem CID83985562
Molecular FormulaC15H22F3NOS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCCOC1CCCc2sc(CC(C)NCC(F)(F)F)cc21
InChIInChI=1S/C15H22F3NOS/c1-3-20-13-5-4-6-14-12(13)8-11(21-14)7-10(2)19-9-15(16,17)18/h8,10,13,19H,3-7,9H2,1-2H3
InChIKeyKZGXKDIGSQRXIE-UHFFFAOYSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine with MolForge

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Related Compounds

1-cyclopentyl-2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 83985560
1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-3-amine
CID 83985556
2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine
CID 83985507
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-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 83985729
1-ethoxy-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 167462559
4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline
CID 12989630
N-cyclopropyl-2-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 83910674
1-(2-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)ethanamine
CID 112715447
1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 83984742
2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol
CID 112541004
3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine
CID 83985769

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The IUPAC name of 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine (CID 83985562) is 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine.
What is the SMILES notation for 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The canonical SMILES for 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine is CCOC1CCCc2sc(CC(C)NCC(F)(F)F)cc21.
What is the InChIKey of 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The InChIKey is KZGXKDIGSQRXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NOS/c1-3-20-13-5-4-6-14-12(13)8-11(21-14)7-10(2)19-9-15(16,17)18/h8,10,13,19H,3-7,9H2,1-2H3.
What are the key properties of 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine has a molecular weight of 321.41 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine is sourced from PubChem (CID 83985562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).