N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine

C12H12F3NOS — CID 65474105

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine
SMILESFC(F)(F)COCCNc1ccc2sccc2c1
InChIInChI=1S/C12H12F3NOS/c13-12(14,15)8-17-5-4-16-10-1-2-11-9(7-10)3-6-18-11/h1-3,6-7,16H,4-5,8H2
InChIKeyKGSKZRBZNBMYPR-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.89
Rot. Bonds5

About N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine

N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine (PubChem CID 65474105) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine
PubChem CID65474105
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine
SMILESFC(F)(F)COCCNc1ccc2sccc2c1
InChIInChI=1S/C12H12F3NOS/c13-12(14,15)8-17-5-4-16-10-1-2-11-9(7-10)3-6-18-11/h1-3,6-7,16H,4-5,8H2
InChIKeyKGSKZRBZNBMYPR-UHFFFAOYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.89
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-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine (CID 65474105) is N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine is FC(F)(F)COCCNc1ccc2sccc2c1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine?
The InChIKey is KGSKZRBZNBMYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c13-12(14,15)8-17-5-4-16-10-1-2-11-9(7-10)3-6-18-11/h1-3,6-7,16H,4-5,8H2.
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine?
N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine has a molecular weight of 275.30 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-benzothiophen-5-amine is sourced from PubChem (CID 65474105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).