3-chloro-4-(trifluoromethylsulfanyl)aniline

C7H5ClF3NS — CID 2736713

IUPAC3-chloro-4-(trifluoromethylsulfanyl)aniline
SMILESNc1ccc(SC(F)(F)F)c(Cl)c1
InChIInChI=1S/C7H5ClF3NS/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
InChIKeyBLOPJEJSRKMVSU-UHFFFAOYSA-N
MW227.64 g/mol
LogP3.53
Rot. Bonds1

About 3-chloro-4-(trifluoromethylsulfanyl)aniline

3-chloro-4-(trifluoromethylsulfanyl)aniline (PubChem CID 2736713) has the molecular formula C7H5ClF3NS and a molecular weight of 227.64 g/mol. Its IUPAC name is 3-chloro-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(trifluoromethylsulfanyl)aniline
PubChem CID2736713
Molecular FormulaC7H5ClF3NS
Molecular Weight227.64 g/mol
Exact Mass226.98
IUPAC Name3-chloro-4-(trifluoromethylsulfanyl)aniline
SMILESNc1ccc(SC(F)(F)F)c(Cl)c1
InChIInChI=1S/C7H5ClF3NS/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
InChIKeyBLOPJEJSRKMVSU-UHFFFAOYSA-N
XLogP3.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.64
LogP ≤ 53.53
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-chloro-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 3-chloro-4-(trifluoromethylsulfanyl)aniline (CID 2736713) is 3-chloro-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 3-chloro-4-(trifluoromethylsulfanyl)aniline is Nc1ccc(SC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is BLOPJEJSRKMVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NS/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2.
What are the key properties of 3-chloro-4-(trifluoromethylsulfanyl)aniline?
3-chloro-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 227.64 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 2736713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).