N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine

C12H16F3NOS — CID 54961957

IUPACN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCc1cc2c(s1)CCC2
InChIInChI=1S/C12H16F3NOS/c13-12(14,15)8-17-5-4-16-7-10-6-9-2-1-3-11(9)18-10/h6,16H,1-5,7-8H2
InChIKeyGVQXLOVQLXDAJM-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.91
Rot. Bonds6

About N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine

N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 54961957) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID54961957
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCc1cc2c(s1)CCC2
InChIInChI=1S/C12H16F3NOS/c13-12(14,15)8-17-5-4-16-7-10-6-9-2-1-3-11(9)18-10/h6,16H,1-5,7-8H2
InChIKeyGVQXLOVQLXDAJM-UHFFFAOYSA-N
XLogP2.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.91
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 N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine (CID 54961957) is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine is FC(F)(F)COCCNCc1cc2c(s1)CCC2.
What is the InChIKey of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is GVQXLOVQLXDAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c13-12(14,15)8-17-5-4-16-7-10-6-9-2-1-3-11(9)18-10/h6,16H,1-5,7-8H2.
What are the key properties of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 279.33 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 54961957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).