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

C11H13BrF3NS2 — CID 114187463

IUPAC2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)SCCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C11H13BrF3NS2/c12-10-6-7-8(2-1-3-9(7)18-10)16-4-5-17-11(13,14)15/h6,8,16H,1-5H2
InChIKeyXFZGZGHJTMIUDA-UHFFFAOYSA-N
MW360.26 g/mol
LogP4.73
Rot. Bonds4

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

2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 114187463) has the molecular formula C11H13BrF3NS2 and a molecular weight of 360.26 g/mol. Its IUPAC name is 2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID114187463
Molecular FormulaC11H13BrF3NS2
Molecular Weight360.26 g/mol
Exact Mass358.96
IUPAC Name2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)SCCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C11H13BrF3NS2/c12-10-6-7-8(2-1-3-9(7)18-10)16-4-5-17-11(13,14)15/h6,8,16H,1-5H2
InChIKeyXFZGZGHJTMIUDA-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 54.73
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-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 114187463) is 2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)(F)SCCNC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XFZGZGHJTMIUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NS2/c12-10-6-7-8(2-1-3-9(7)18-10)16-4-5-17-11(13,14)15/h6,8,16H,1-5H2.
What are the key properties of 2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 360.26 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 114187463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).