4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline

C11H14F3NOS — CID 79142722

IUPAC4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
SMILESCc1ccc(N)c(SCCOCC(F)(F)F)c1
InChIInChI=1S/C11H14F3NOS/c1-8-2-3-9(15)10(6-8)17-5-4-16-7-11(12,13)14/h2-3,6H,4-5,7,15H2,1H3
InChIKeyVRPUDSPREKSSSX-UHFFFAOYSA-N
MW265.30 g/mol
LogP3.25
Rot. Bonds5

About 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline

4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline (PubChem CID 79142722) has the molecular formula C11H14F3NOS and a molecular weight of 265.30 g/mol. Its IUPAC name is 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
PubChem CID79142722
Molecular FormulaC11H14F3NOS
Molecular Weight265.30 g/mol
Exact Mass265.07
IUPAC Name4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
SMILESCc1ccc(N)c(SCCOCC(F)(F)F)c1
InChIInChI=1S/C11H14F3NOS/c1-8-2-3-9(15)10(6-8)17-5-4-16-7-11(12,13)14/h2-3,6H,4-5,7,15H2,1H3
InChIKeyVRPUDSPREKSSSX-UHFFFAOYSA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 53.25
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'}

Analyze 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The IUPAC name of 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline (CID 79142722) is 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The canonical SMILES for 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline is Cc1ccc(N)c(SCCOCC(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The InChIKey is VRPUDSPREKSSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NOS/c1-8-2-3-9(15)10(6-8)17-5-4-16-7-11(12,13)14/h2-3,6H,4-5,7,15H2,1H3.
What are the key properties of 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline has a molecular weight of 265.30 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 79142722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).