1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine

C15H18F3NOS — CID 63826426

IUPAC1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
SMILESCc1c(C(C)NCCOCC(F)(F)F)sc2ccccc12
InChIInChI=1S/C15H18F3NOS/c1-10-12-5-3-4-6-13(12)21-14(10)11(2)19-7-8-20-9-15(16,17)18/h3-6,11,19H,7-9H2,1-2H3
InChIKeyHPIRUUATHVZZKS-UHFFFAOYSA-N
MW317.38 g/mol
LogP4.44
Rot. Bonds6

About 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine

1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine (PubChem CID 63826426) has the molecular formula C15H18F3NOS and a molecular weight of 317.38 g/mol. Its IUPAC name is 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
PubChem CID63826426
Molecular FormulaC15H18F3NOS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
SMILESCc1c(C(C)NCCOCC(F)(F)F)sc2ccccc12
InChIInChI=1S/C15H18F3NOS/c1-10-12-5-3-4-6-13(12)21-14(10)11(2)19-7-8-20-9-15(16,17)18/h3-6,11,19H,7-9H2,1-2H3
InChIKeyHPIRUUATHVZZKS-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.44
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 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine (CID 63826426) is 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine.
What is the SMILES notation for 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The canonical SMILES for 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine is Cc1c(C(C)NCCOCC(F)(F)F)sc2ccccc12.
What is the InChIKey of 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The InChIKey is HPIRUUATHVZZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NOS/c1-10-12-5-3-4-6-13(12)21-14(10)11(2)19-7-8-20-9-15(16,17)18/h3-6,11,19H,7-9H2,1-2H3.
What are the key properties of 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine has a molecular weight of 317.38 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine is sourced from PubChem (CID 63826426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).