2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine

C13H18F3NS — CID 65132708

IUPAC2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCC(C)(C)SCC(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NS/c1-12(2,3)18-8-11(17)9-4-6-10(7-5-9)13(14,15)16/h4-7,11H,8,17H2,1-3H3
InChIKeyGGMXJYFKBZUTQT-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.24
Rot. Bonds3

About 2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine

2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 65132708) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID65132708
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCC(C)(C)SCC(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NS/c1-12(2,3)18-8-11(17)9-4-6-10(7-5-9)13(14,15)16/h4-7,11H,8,17H2,1-3H3
InChIKeyGGMXJYFKBZUTQT-UHFFFAOYSA-N
XLogP4.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]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-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 65132708) is 2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine is CC(C)(C)SCC(N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is GGMXJYFKBZUTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-12(2,3)18-8-11(17)9-4-6-10(7-5-9)13(14,15)16/h4-7,11H,8,17H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 277.36 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 65132708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).