2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H17BrF3NS — CID 82695943

IUPAC2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)CCCCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C13H17BrF3NS/c14-12-8-9-10(4-3-5-11(9)19-12)18-7-2-1-6-13(15,16)17/h8,10,18H,1-7H2
InChIKeyRALZGPNEWWTJPL-UHFFFAOYSA-N
MW356.25 g/mol
LogP5.21
Rot. Bonds5

About 2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82695943) has the molecular formula C13H17BrF3NS and a molecular weight of 356.25 g/mol. Its IUPAC name is 2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82695943
Molecular FormulaC13H17BrF3NS
Molecular Weight356.25 g/mol
Exact Mass355.02
IUPAC Name2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)CCCCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C13H17BrF3NS/c14-12-8-9-10(4-3-5-11(9)19-12)18-7-2-1-6-13(15,16)17/h8,10,18H,1-7H2
InChIKeyRALZGPNEWWTJPL-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.25
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82695943) is 2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)(F)CCCCNC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is RALZGPNEWWTJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NS/c14-12-8-9-10(4-3-5-11(9)19-12)18-7-2-1-6-13(15,16)17/h8,10,18H,1-7H2.
What are the key properties of 2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 356.25 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5,5,5-trifluoropentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82695943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).