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

C13H18F3NOS — CID 83985507

IUPAC2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine
SMILESCOC1CCCc2sc(CCNCC(F)(F)F)cc21
InChIInChI=1S/C13H18F3NOS/c1-18-11-3-2-4-12-10(11)7-9(19-12)5-6-17-8-13(14,15)16/h7,11,17H,2-6,8H2,1H3
InChIKeyLUDNMUCWVAJEMQ-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.47
Rot. Bonds5

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

2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine (PubChem CID 83985507) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine
PubChem CID83985507
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine
SMILESCOC1CCCc2sc(CCNCC(F)(F)F)cc21
InChIInChI=1S/C13H18F3NOS/c1-18-11-3-2-4-12-10(11)7-9(19-12)5-6-17-8-13(14,15)16/h7,11,17H,2-6,8H2,1H3
InChIKeyLUDNMUCWVAJEMQ-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine (CID 83985507) is 2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine is COC1CCCc2sc(CCNCC(F)(F)F)cc21.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine?
The InChIKey is LUDNMUCWVAJEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-18-11-3-2-4-12-10(11)7-9(19-12)5-6-17-8-13(14,15)16/h7,11,17H,2-6,8H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine?
2,2,2-trifluoro-N-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine has a molecular weight of 293.35 g/mol, XLogP of 3.47, 5 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-[2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine is sourced from PubChem (CID 83985507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).