2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline

C15H14F3NS — CID 116615259

IUPAC2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
SMILESFC(F)(F)SCCNc1ccccc1-c1ccccc1
InChIInChI=1S/C15H14F3NS/c16-15(17,18)20-11-10-19-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9,19H,10-11H2
InChIKeyGKPXBCFGWYGOET-UHFFFAOYSA-N
MW297.35 g/mol
LogP5.02
Rot. Bonds5

About 2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline

2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline (PubChem CID 116615259) has the molecular formula C15H14F3NS and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
PubChem CID116615259
Molecular FormulaC15H14F3NS
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
SMILESFC(F)(F)SCCNc1ccccc1-c1ccccc1
InChIInChI=1S/C15H14F3NS/c16-15(17,18)20-11-10-19-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9,19H,10-11H2
InChIKeyGKPXBCFGWYGOET-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The IUPAC name of 2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline (CID 116615259) is 2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline.
What is the SMILES notation for 2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The canonical SMILES for 2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline is FC(F)(F)SCCNc1ccccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
The InChIKey is GKPXBCFGWYGOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NS/c16-15(17,18)20-11-10-19-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9,19H,10-11H2.
What are the key properties of 2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline?
2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline has a molecular weight of 297.35 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline is sourced from PubChem (CID 116615259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).