2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C10H11ClF3NOS — CID 82711317

IUPAC2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)CONC1CCCc2sc(Cl)cc21
InChIInChI=1S/C10H11ClF3NOS/c11-9-4-6-7(2-1-3-8(6)17-9)15-16-5-10(12,13)14/h4,7,15H,1-3,5H2
InChIKeyWBZNHLXMSSRCEG-UHFFFAOYSA-N
MW285.72 g/mol
LogP3.86
Rot. Bonds3

About 2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82711317) has the molecular formula C10H11ClF3NOS and a molecular weight of 285.72 g/mol. Its IUPAC name is 2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82711317
Molecular FormulaC10H11ClF3NOS
Molecular Weight285.72 g/mol
Exact Mass285.02
IUPAC Name2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)CONC1CCCc2sc(Cl)cc21
InChIInChI=1S/C10H11ClF3NOS/c11-9-4-6-7(2-1-3-8(6)17-9)15-16-5-10(12,13)14/h4,7,15H,1-3,5H2
InChIKeyWBZNHLXMSSRCEG-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.72
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82711317) is 2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)(F)CONC1CCCc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is WBZNHLXMSSRCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NOS/c11-9-4-6-7(2-1-3-8(6)17-9)15-16-5-10(12,13)14/h4,7,15H,1-3,5H2.
What are the key properties of 2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(2,2,2-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 285.72 g/mol, XLogP of 3.86, 3 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-trifluoroethoxy)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82711317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).