N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine

C17H21F3N2S — CID 67017697

IUPACN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC(C)(C)c1csc(CNCCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H21F3N2S/c1-16(2,3)14-11-23-15(22-14)10-21-8-7-12-5-4-6-13(9-12)17(18,19)20/h4-6,9,11,21H,7-8,10H2,1-3H3
InChIKeyONFSXLJSGLQPNG-UHFFFAOYSA-N
MW342.43 g/mol
LogP4.79
Rot. Bonds5

About N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine

N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 67017697) has the molecular formula C17H21F3N2S and a molecular weight of 342.43 g/mol. Its IUPAC name is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID67017697
Molecular FormulaC17H21F3N2S
Molecular Weight342.43 g/mol
Exact Mass342.14
IUPAC NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC(C)(C)c1csc(CNCCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H21F3N2S/c1-16(2,3)14-11-23-15(22-14)10-21-8-7-12-5-4-6-13(9-12)17(18,19)20/h4-6,9,11,21H,7-8,10H2,1-3H3
InChIKeyONFSXLJSGLQPNG-UHFFFAOYSA-N
XLogP4.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 54.79
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-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (CID 67017697) is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is CC(C)(C)c1csc(CNCCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is ONFSXLJSGLQPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2S/c1-16(2,3)14-11-23-15(22-14)10-21-8-7-12-5-4-6-13(9-12)17(18,19)20/h4-6,9,11,21H,7-8,10H2,1-3H3.
What are the key properties of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 342.43 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 67017697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).