5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline

C9H9F4NS — CID 134569818

IUPAC5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1cc(SCC(F)(F)F)c(N)cc1F
InChIInChI=1S/C9H9F4NS/c1-5-2-8(7(14)3-6(5)10)15-4-9(11,12)13/h2-3H,4,14H2,1H3
InChIKeyDAKFUQYLEGOTDX-UHFFFAOYSA-N
MW239.24 g/mol
LogP3.37
Rot. Bonds2

About 5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline

5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 134569818) has the molecular formula C9H9F4NS and a molecular weight of 239.24 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID134569818
Molecular FormulaC9H9F4NS
Molecular Weight239.24 g/mol
Exact Mass239.04
IUPAC Name5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1cc(SCC(F)(F)F)c(N)cc1F
InChIInChI=1S/C9H9F4NS/c1-5-2-8(7(14)3-6(5)10)15-4-9(11,12)13/h2-3H,4,14H2,1H3
InChIKeyDAKFUQYLEGOTDX-UHFFFAOYSA-N
XLogP3.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 53.37
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 5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of 5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline (CID 134569818) is 5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for 5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for 5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline is Cc1cc(SCC(F)(F)F)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is DAKFUQYLEGOTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NS/c1-5-2-8(7(14)3-6(5)10)15-4-9(11,12)13/h2-3H,4,14H2,1H3.
What are the key properties of 5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline?
5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 239.24 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 134569818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).