1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride

C9H11ClF3NS — CID 67510989

IUPAC1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride
SMILESCC(N)c1cccc(SC(F)(F)F)c1.Cl
InChIInChI=1S/C9H10F3NS.ClH/c1-6(13)7-3-2-4-8(5-7)14-9(10,11)12;/h2-6H,13H2,1H3;1H
InChIKeyPJQDNRNSLYKQPG-UHFFFAOYSA-N
MW257.71 g/mol
LogP3.74
Rot. Bonds2

About 1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride

1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride (PubChem CID 67510989) has the molecular formula C9H11ClF3NS and a molecular weight of 257.71 g/mol. Its IUPAC name is 1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride
PubChem CID67510989
Molecular FormulaC9H11ClF3NS
Molecular Weight257.71 g/mol
Exact Mass257.03
IUPAC Name1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride
SMILESCC(N)c1cccc(SC(F)(F)F)c1.Cl
InChIInChI=1S/C9H10F3NS.ClH/c1-6(13)7-3-2-4-8(5-7)14-9(10,11)12;/h2-6H,13H2,1H3;1H
InChIKeyPJQDNRNSLYKQPG-UHFFFAOYSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.71
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride?
The IUPAC name of 1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride (CID 67510989) is 1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride?
The canonical SMILES for 1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride is CC(N)c1cccc(SC(F)(F)F)c1.Cl.
What is the InChIKey of 1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride?
The InChIKey is PJQDNRNSLYKQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NS.ClH/c1-6(13)7-3-2-4-8(5-7)14-9(10,11)12;/h2-6H,13H2,1H3;1H.
What are the key properties of 1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride?
1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride has a molecular weight of 257.71 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 67510989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).