3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline

C8H6Cl2F3NS — CID 23454913

IUPAC3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline
SMILESNc1ccc(SC(F)(F)C(F)Cl)c(Cl)c1
InChIInChI=1S/C8H6Cl2F3NS/c9-5-3-4(14)1-2-6(5)15-8(12,13)7(10)11/h1-3,7H,14H2
InChIKeyOTKYDEIGWUTJBB-UHFFFAOYSA-N
MW276.11 g/mol
LogP4.14
Rot. Bonds3

About 3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline

3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline (PubChem CID 23454913) has the molecular formula C8H6Cl2F3NS and a molecular weight of 276.11 g/mol. Its IUPAC name is 3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline.

Molecular Properties

Compound Name3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline
PubChem CID23454913
Molecular FormulaC8H6Cl2F3NS
Molecular Weight276.11 g/mol
Exact Mass274.96
IUPAC Name3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline
SMILESNc1ccc(SC(F)(F)C(F)Cl)c(Cl)c1
InChIInChI=1S/C8H6Cl2F3NS/c9-5-3-4(14)1-2-6(5)15-8(12,13)7(10)11/h1-3,7H,14H2
InChIKeyOTKYDEIGWUTJBB-UHFFFAOYSA-N
XLogP4.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline?
The IUPAC name of 3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline (CID 23454913) is 3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline.
What is the SMILES notation for 3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline?
The canonical SMILES for 3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline is Nc1ccc(SC(F)(F)C(F)Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline?
The InChIKey is OTKYDEIGWUTJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2F3NS/c9-5-3-4(14)1-2-6(5)15-8(12,13)7(10)11/h1-3,7H,14H2.
What are the key properties of 3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline?
3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline has a molecular weight of 276.11 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-chloro-1,1,2-trifluoroethyl)sulfanylaniline is sourced from PubChem (CID 23454913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).