3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline

C8H7F4NS — CID 23423643

IUPAC3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline
SMILESNc1cccc(SC(F)(F)C(F)F)c1
InChIInChI=1S/C8H7F4NS/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2
InChIKeyRAFIUOCQESIEPE-UHFFFAOYSA-N
MW225.21 g/mol
LogP3.22
Rot. Bonds3

About 3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline

3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline (PubChem CID 23423643) has the molecular formula C8H7F4NS and a molecular weight of 225.21 g/mol. Its IUPAC name is 3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline
PubChem CID23423643
Molecular FormulaC8H7F4NS
Molecular Weight225.21 g/mol
Exact Mass225.02
IUPAC Name3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline
SMILESNc1cccc(SC(F)(F)C(F)F)c1
InChIInChI=1S/C8H7F4NS/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2
InChIKeyRAFIUOCQESIEPE-UHFFFAOYSA-N
XLogP3.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline?
The IUPAC name of 3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline (CID 23423643) is 3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline.
What is the SMILES notation for 3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline?
The canonical SMILES for 3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline is Nc1cccc(SC(F)(F)C(F)F)c1.
What is the InChIKey of 3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline?
The InChIKey is RAFIUOCQESIEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F4NS/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2.
What are the key properties of 3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline?
3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline has a molecular weight of 225.21 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2-tetrafluoroethylsulfanyl)aniline is sourced from PubChem (CID 23423643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).