3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline

C11H13ClF3NOS — CID 54962182

IUPAC3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
SMILESNc1cccc(Cl)c1SCCCOCC(F)(F)F
InChIInChI=1S/C11H13ClF3NOS/c12-8-3-1-4-9(16)10(8)18-6-2-5-17-7-11(13,14)15/h1,3-4H,2,5-7,16H2
InChIKeyIILBHFRPTKGSEL-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.98
Rot. Bonds6

About 3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline

3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline (PubChem CID 54962182) has the molecular formula C11H13ClF3NOS and a molecular weight of 299.75 g/mol. Its IUPAC name is 3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
PubChem CID54962182
Molecular FormulaC11H13ClF3NOS
Molecular Weight299.75 g/mol
Exact Mass299.04
IUPAC Name3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
SMILESNc1cccc(Cl)c1SCCCOCC(F)(F)F
InChIInChI=1S/C11H13ClF3NOS/c12-8-3-1-4-9(16)10(8)18-6-2-5-17-7-11(13,14)15/h1,3-4H,2,5-7,16H2
InChIKeyIILBHFRPTKGSEL-UHFFFAOYSA-N
XLogP3.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The IUPAC name of 3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline (CID 54962182) is 3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The canonical SMILES for 3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline is Nc1cccc(Cl)c1SCCCOCC(F)(F)F.
What is the InChIKey of 3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The InChIKey is IILBHFRPTKGSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NOS/c12-8-3-1-4-9(16)10(8)18-6-2-5-17-7-11(13,14)15/h1,3-4H,2,5-7,16H2.
What are the key properties of 3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline has a molecular weight of 299.75 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline is sourced from PubChem (CID 54962182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).