2-phenyl-6-(trifluoromethylsulfanyl)aniline

C13H10F3NS — CID 68975112

IUPAC2-phenyl-6-(trifluoromethylsulfanyl)aniline
SMILESNc1c(SC(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C13H10F3NS/c14-13(15,16)18-11-8-4-7-10(12(11)17)9-5-2-1-3-6-9/h1-8H,17H2
InChIKeyJKBLUNWWLYUSPD-UHFFFAOYSA-N
MW269.29 g/mol
LogP4.55
Rot. Bonds2

About 2-phenyl-6-(trifluoromethylsulfanyl)aniline

2-phenyl-6-(trifluoromethylsulfanyl)aniline (PubChem CID 68975112) has the molecular formula C13H10F3NS and a molecular weight of 269.29 g/mol. Its IUPAC name is 2-phenyl-6-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name2-phenyl-6-(trifluoromethylsulfanyl)aniline
PubChem CID68975112
Molecular FormulaC13H10F3NS
Molecular Weight269.29 g/mol
Exact Mass269.05
IUPAC Name2-phenyl-6-(trifluoromethylsulfanyl)aniline
SMILESNc1c(SC(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C13H10F3NS/c14-13(15,16)18-11-8-4-7-10(12(11)17)9-5-2-1-3-6-9/h1-8H,17H2
InChIKeyJKBLUNWWLYUSPD-UHFFFAOYSA-N
XLogP4.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 2-phenyl-6-(trifluoromethylsulfanyl)aniline (CID 68975112) is 2-phenyl-6-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 2-phenyl-6-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 2-phenyl-6-(trifluoromethylsulfanyl)aniline is Nc1c(SC(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-6-(trifluoromethylsulfanyl)aniline?
The InChIKey is JKBLUNWWLYUSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NS/c14-13(15,16)18-11-8-4-7-10(12(11)17)9-5-2-1-3-6-9/h1-8H,17H2.
What are the key properties of 2-phenyl-6-(trifluoromethylsulfanyl)aniline?
2-phenyl-6-(trifluoromethylsulfanyl)aniline has a molecular weight of 269.29 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 68975112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).