N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C8H8BrClF3NS2 — CID 106426863

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C8H8BrClF3NS2/c9-6-3-5(16-7(6)10)4-14-1-2-15-8(11,12)13/h3,14H,1-2,4H2
InChIKeyDMZMJULVICNVNW-UHFFFAOYSA-N
MW354.64 g/mol
LogP4.51
Rot. Bonds5

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106426863) has the molecular formula C8H8BrClF3NS2 and a molecular weight of 354.64 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106426863
Molecular FormulaC8H8BrClF3NS2
Molecular Weight354.64 g/mol
Exact Mass352.89
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C8H8BrClF3NS2/c9-6-3-5(16-7(6)10)4-14-1-2-15-8(11,12)13/h3,14H,1-2,4H2
InChIKeyDMZMJULVICNVNW-UHFFFAOYSA-N
XLogP4.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.64
LogP ≤ 54.51
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-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106426863) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is FC(F)(F)SCCNCc1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is DMZMJULVICNVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClF3NS2/c9-6-3-5(16-7(6)10)4-14-1-2-15-8(11,12)13/h3,14H,1-2,4H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 354.64 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106426863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).