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

C12H16F3NOS — CID 83985508

IUPAC2,2,2-trifluoro-N-[(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCOC1CCCc2sc(CNCC(F)(F)F)cc21
InChIInChI=1S/C12H16F3NOS/c1-17-10-3-2-4-11-9(10)5-8(18-11)6-16-7-12(13,14)15/h5,10,16H,2-4,6-7H2,1H3
InChIKeyJTPIYVVBWCFRCA-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.42
Rot. Bonds4

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

2,2,2-trifluoro-N-[(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine (PubChem CID 83985508) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
PubChem CID83985508
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name2,2,2-trifluoro-N-[(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCOC1CCCc2sc(CNCC(F)(F)F)cc21
InChIInChI=1S/C12H16F3NOS/c1-17-10-3-2-4-11-9(10)5-8(18-11)6-16-7-12(13,14)15/h5,10,16H,2-4,6-7H2,1H3
InChIKeyJTPIYVVBWCFRCA-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.42
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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine (CID 83985508) is 2,2,2-trifluoro-N-[(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine is COC1CCCc2sc(CNCC(F)(F)F)cc21.
What is the InChIKey of 2,2,2-trifluoro-N-[(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
The InChIKey is JTPIYVVBWCFRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-17-10-3-2-4-11-9(10)5-8(18-11)6-16-7-12(13,14)15/h5,10,16H,2-4,6-7H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine?
2,2,2-trifluoro-N-[(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine has a molecular weight of 279.33 g/mol, XLogP of 3.42, 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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 83985508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).