2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C12H15BrF3NOS — CID 82690566

IUPAC2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)COCCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C12H15BrF3NOS/c13-11-6-8-9(2-1-3-10(8)19-11)17-4-5-18-7-12(14,15)16/h6,9,17H,1-5,7H2
InChIKeyRYAACSIFIUPSBD-UHFFFAOYSA-N
MW358.22 g/mol
LogP4.06
Rot. Bonds5

About 2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690566) has the molecular formula C12H15BrF3NOS and a molecular weight of 358.22 g/mol. Its IUPAC name is 2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690566
Molecular FormulaC12H15BrF3NOS
Molecular Weight358.22 g/mol
Exact Mass357.00
IUPAC Name2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)COCCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C12H15BrF3NOS/c13-11-6-8-9(2-1-3-10(8)19-11)17-4-5-18-7-12(14,15)16/h6,9,17H,1-5,7H2
InChIKeyRYAACSIFIUPSBD-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 54.06
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-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690566) is 2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)(F)COCCNC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is RYAACSIFIUPSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NOS/c13-11-6-8-9(2-1-3-10(8)19-11)17-4-5-18-7-12(14,15)16/h6,9,17H,1-5,7H2.
What are the key properties of 2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 358.22 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).