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

C14H20F3NOS — CID 90210275

IUPAC2-[[3-tert-butyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine
SMILESCC(C)(C)c1cc(CSCCN)cc(OC(F)(F)F)c1
InChIInChI=1S/C14H20F3NOS/c1-13(2,3)11-6-10(9-20-5-4-18)7-12(8-11)19-14(15,16)17/h6-8H,4-5,9,18H2,1-3H3
InChIKeyWVQRAUZZWMOAHB-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.07
Rot. Bonds5

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

2-[[3-tert-butyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine (PubChem CID 90210275) has the molecular formula C14H20F3NOS and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[[3-tert-butyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[3-tert-butyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine
PubChem CID90210275
Molecular FormulaC14H20F3NOS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC Name2-[[3-tert-butyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine
SMILESCC(C)(C)c1cc(CSCCN)cc(OC(F)(F)F)c1
InChIInChI=1S/C14H20F3NOS/c1-13(2,3)11-6-10(9-20-5-4-18)7-12(8-11)19-14(15,16)17/h6-8H,4-5,9,18H2,1-3H3
InChIKeyWVQRAUZZWMOAHB-UHFFFAOYSA-N
XLogP4.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3-tert-butyl-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-tert-butyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[3-tert-butyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine (CID 90210275) is 2-[[3-tert-butyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[3-tert-butyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[3-tert-butyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine is CC(C)(C)c1cc(CSCCN)cc(OC(F)(F)F)c1.
What is the InChIKey of 2-[[3-tert-butyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine?
The InChIKey is WVQRAUZZWMOAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NOS/c1-13(2,3)11-6-10(9-20-5-4-18)7-12(8-11)19-14(15,16)17/h6-8H,4-5,9,18H2,1-3H3.
What are the key properties of 2-[[3-tert-butyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine?
2-[[3-tert-butyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine has a molecular weight of 307.38 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-tert-butyl-5-(trifluoromethoxy)phenyl]methylsulfanyl]ethanamine is sourced from PubChem (CID 90210275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).