3-(trifluoromethylsulfanyl)aniline

C7H6F3NS — CID 2735939

IUPAC3-(trifluoromethylsulfanyl)aniline
SMILESNc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2
InChIKeyDENPAKQJZNDKEL-UHFFFAOYSA-N
MW193.19 g/mol
LogP2.88
Rot. Bonds1

About 3-(trifluoromethylsulfanyl)aniline

3-(trifluoromethylsulfanyl)aniline (PubChem CID 2735939) has the molecular formula C7H6F3NS and a molecular weight of 193.19 g/mol. Its IUPAC name is 3-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name3-(trifluoromethylsulfanyl)aniline
PubChem CID2735939
Molecular FormulaC7H6F3NS
Molecular Weight193.19 g/mol
Exact Mass193.02
IUPAC Name3-(trifluoromethylsulfanyl)aniline
SMILESNc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2
InChIKeyDENPAKQJZNDKEL-UHFFFAOYSA-N
XLogP2.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 52.88
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 3-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 3-(trifluoromethylsulfanyl)aniline (CID 2735939) is 3-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 3-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 3-(trifluoromethylsulfanyl)aniline is Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethylsulfanyl)aniline?
The InChIKey is DENPAKQJZNDKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2.
What are the key properties of 3-(trifluoromethylsulfanyl)aniline?
3-(trifluoromethylsulfanyl)aniline has a molecular weight of 193.19 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 2735939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).