3-(2,2,2-trifluoroethylsulfanyl)aniline

C8H8F3NS — CID 79134332

IUPAC3-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESNc1cccc(SCC(F)(F)F)c1
InChIInChI=1S/C8H8F3NS/c9-8(10,11)5-13-7-3-1-2-6(12)4-7/h1-4H,5,12H2
InChIKeyKMYQCBMXXMOPSD-UHFFFAOYSA-N
MW207.22 g/mol
LogP2.92
Rot. Bonds2

About 3-(2,2,2-trifluoroethylsulfanyl)aniline

3-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 79134332) has the molecular formula C8H8F3NS and a molecular weight of 207.22 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID79134332
Molecular FormulaC8H8F3NS
Molecular Weight207.22 g/mol
Exact Mass207.03
IUPAC Name3-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESNc1cccc(SCC(F)(F)F)c1
InChIInChI=1S/C8H8F3NS/c9-8(10,11)5-13-7-3-1-2-6(12)4-7/h1-4H,5,12H2
InChIKeyKMYQCBMXXMOPSD-UHFFFAOYSA-N
XLogP2.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 52.92
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-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfanyl)aniline (CID 79134332) is 3-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfanyl)aniline is Nc1cccc(SCC(F)(F)F)c1.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is KMYQCBMXXMOPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NS/c9-8(10,11)5-13-7-3-1-2-6(12)4-7/h1-4H,5,12H2.
What are the key properties of 3-(2,2,2-trifluoroethylsulfanyl)aniline?
3-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 207.22 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 79134332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).