N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide

C14H14F3NOS — CID 21469694

IUPACN-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESCCc1ccc2scc(CCNC(=O)C(F)(F)F)c2c1
InChIInChI=1S/C14H14F3NOS/c1-2-9-3-4-12-11(7-9)10(8-20-12)5-6-18-13(19)14(15,16)17/h3-4,7-8H,2,5-6H2,1H3,(H,18,19)
InChIKeyITIALIGNYDXYJL-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.68
Rot. Bonds4

About N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide

N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 21469694) has the molecular formula C14H14F3NOS and a molecular weight of 301.33 g/mol. Its IUPAC name is N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID21469694
Molecular FormulaC14H14F3NOS
Molecular Weight301.33 g/mol
Exact Mass301.07
IUPAC NameN-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESCCc1ccc2scc(CCNC(=O)C(F)(F)F)c2c1
InChIInChI=1S/C14H14F3NOS/c1-2-9-3-4-12-11(7-9)10(8-20-12)5-6-18-13(19)14(15,16)17/h3-4,7-8H,2,5-6H2,1H3,(H,18,19)
InChIKeyITIALIGNYDXYJL-UHFFFAOYSA-N
XLogP3.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide (CID 21469694) is N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide is CCc1ccc2scc(CCNC(=O)C(F)(F)F)c2c1.
What is the InChIKey of N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is ITIALIGNYDXYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NOS/c1-2-9-3-4-12-11(7-9)10(8-20-12)5-6-18-13(19)14(15,16)17/h3-4,7-8H,2,5-6H2,1H3,(H,18,19).
What are the key properties of N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 301.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 21469694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).