2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine

C13H18F3NOS — CID 83985671

IUPAC2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCOC1CCC(C)c2sc(CNCC(F)(F)F)cc21
InChIInChI=1S/C13H18F3NOS/c1-8-3-4-11(18-2)10-5-9(19-12(8)10)6-17-7-13(14,15)16/h5,8,11,17H,3-4,6-7H2,1-2H3
InChIKeySDURPPJENLCAIJ-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.98
Rot. Bonds4

About 2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine

2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine (PubChem CID 83985671) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
PubChem CID83985671
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCOC1CCC(C)c2sc(CNCC(F)(F)F)cc21
InChIInChI=1S/C13H18F3NOS/c1-8-3-4-11(18-2)10-5-9(19-12(8)10)6-17-7-13(14,15)16/h5,8,11,17H,3-4,6-7H2,1-2H3
InChIKeySDURPPJENLCAIJ-UHFFFAOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine (CID 83985671) is 2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine is COC1CCC(C)c2sc(CNCC(F)(F)F)cc21.
What is the InChIKey of 2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The InChIKey is SDURPPJENLCAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-8-3-4-11(18-2)10-5-9(19-12(8)10)6-17-7-13(14,15)16/h5,8,11,17H,3-4,6-7H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine has a molecular weight of 293.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 83985671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).