N-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

C20H19BrF3NS — CID 68815818

IUPACN-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESCC(NCCCc1cccc(C(F)(F)F)c1)c1csc2ccc(Br)cc12
InChIInChI=1S/C20H19BrF3NS/c1-13(18-12-26-19-8-7-16(21)11-17(18)19)25-9-3-5-14-4-2-6-15(10-14)20(22,23)24/h2,4,6-8,10-13,25H,3,5,9H2,1H3
InChIKeyCOSJOFBICAXKIF-UHFFFAOYSA-N
MW442.34 g/mol
LogP6.97
Rot. Bonds6

About N-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

N-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 68815818) has the molecular formula C20H19BrF3NS and a molecular weight of 442.34 g/mol. Its IUPAC name is N-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID68815818
Molecular FormulaC20H19BrF3NS
Molecular Weight442.34 g/mol
Exact Mass441.04
IUPAC NameN-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESCC(NCCCc1cccc(C(F)(F)F)c1)c1csc2ccc(Br)cc12
InChIInChI=1S/C20H19BrF3NS/c1-13(18-12-26-19-8-7-16(21)11-17(18)19)25-9-3-5-14-4-2-6-15(10-14)20(22,23)24/h2,4,6-8,10-13,25H,3,5,9H2,1H3
InChIKeyCOSJOFBICAXKIF-UHFFFAOYSA-N
XLogP6.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 56.97
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 N-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 68815818) is N-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine is CC(NCCCc1cccc(C(F)(F)F)c1)c1csc2ccc(Br)cc12.
What is the InChIKey of N-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is COSJOFBICAXKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3NS/c1-13(18-12-26-19-8-7-16(21)11-17(18)19)25-9-3-5-14-4-2-6-15(10-14)20(22,23)24/h2,4,6-8,10-13,25H,3,5,9H2,1H3.
What are the key properties of N-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
N-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 442.34 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-1-benzothiophen-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 68815818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).