5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline

C9H9ClF3NS — CID 19858568

IUPAC5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline
SMILESCCSc1cc(C(F)(F)F)c(N)cc1Cl
InChIInChI=1S/C9H9ClF3NS/c1-2-15-8-3-5(9(11,12)13)7(14)4-6(8)10/h3-4H,2,14H2,1H3
InChIKeyFGBUBONYPHBONL-UHFFFAOYSA-N
MW255.69 g/mol
LogP4.05
Rot. Bonds2

About 5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline

5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline (PubChem CID 19858568) has the molecular formula C9H9ClF3NS and a molecular weight of 255.69 g/mol. Its IUPAC name is 5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline
PubChem CID19858568
Molecular FormulaC9H9ClF3NS
Molecular Weight255.69 g/mol
Exact Mass255.01
IUPAC Name5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline
SMILESCCSc1cc(C(F)(F)F)c(N)cc1Cl
InChIInChI=1S/C9H9ClF3NS/c1-2-15-8-3-5(9(11,12)13)7(14)4-6(8)10/h3-4H,2,14H2,1H3
InChIKeyFGBUBONYPHBONL-UHFFFAOYSA-N
XLogP4.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.69
LogP ≤ 54.05
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-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline?
The IUPAC name of 5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline (CID 19858568) is 5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline is CCSc1cc(C(F)(F)F)c(N)cc1Cl.
What is the InChIKey of 5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline?
The InChIKey is FGBUBONYPHBONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NS/c1-2-15-8-3-5(9(11,12)13)7(14)4-6(8)10/h3-4H,2,14H2,1H3.
What are the key properties of 5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline?
5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline has a molecular weight of 255.69 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethylsulfanyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 19858568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).