2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine

C11H14F3NOS — CID 90212820

IUPAC2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine
SMILESCc1cc(CSCCN)cc(OC(F)(F)F)c1
InChIInChI=1S/C11H14F3NOS/c1-8-4-9(7-17-3-2-15)6-10(5-8)16-11(12,13)14/h4-6H,2-3,7,15H2,1H3
InChIKeyOPHOEBVXIADUJL-UHFFFAOYSA-N
MW265.30 g/mol
LogP3.09
Rot. Bonds5

About 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine

2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine (PubChem CID 90212820) has the molecular formula C11H14F3NOS and a molecular weight of 265.30 g/mol. Its IUPAC name is 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine
PubChem CID90212820
Molecular FormulaC11H14F3NOS
Molecular Weight265.30 g/mol
Exact Mass265.07
IUPAC Name2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine
SMILESCc1cc(CSCCN)cc(OC(F)(F)F)c1
InChIInChI=1S/C11H14F3NOS/c1-8-4-9(7-17-3-2-15)6-10(5-8)16-11(12,13)14/h4-6H,2-3,7,15H2,1H3
InChIKeyOPHOEBVXIADUJL-UHFFFAOYSA-N
XLogP3.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine 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 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine (CID 90212820) is 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine is Cc1cc(CSCCN)cc(OC(F)(F)F)c1.
What is the InChIKey of 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine?
The InChIKey is OPHOEBVXIADUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NOS/c1-8-4-9(7-17-3-2-15)6-10(5-8)16-11(12,13)14/h4-6H,2-3,7,15H2,1H3.
What are the key properties of 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine?
2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine has a molecular weight of 265.30 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine is sourced from PubChem (CID 90212820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).