2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

C11H13ClF3NOS — CID 81251321

IUPAC2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESFC(F)(F)COCCNC1CCc2sc(Cl)cc21
InChIInChI=1S/C11H13ClF3NOS/c12-10-5-7-8(1-2-9(7)18-10)16-3-4-17-6-11(13,14)15/h5,8,16H,1-4,6H2
InChIKeyWJDYQJARKVAFQY-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.56
Rot. Bonds5

About 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 81251321) has the molecular formula C11H13ClF3NOS and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID81251321
Molecular FormulaC11H13ClF3NOS
Molecular Weight299.75 g/mol
Exact Mass299.04
IUPAC Name2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESFC(F)(F)COCCNC1CCc2sc(Cl)cc21
InChIInChI=1S/C11H13ClF3NOS/c12-10-5-7-8(1-2-9(7)18-10)16-3-4-17-6-11(13,14)15/h5,8,16H,1-4,6H2
InChIKeyWJDYQJARKVAFQY-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.56
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-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 81251321) is 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is FC(F)(F)COCCNC1CCc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is WJDYQJARKVAFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NOS/c12-10-5-7-8(1-2-9(7)18-10)16-3-4-17-6-11(13,14)15/h5,8,16H,1-4,6H2.
What are the key properties of 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine has a molecular weight of 299.75 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 81251321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).