2-(3,3,3-trifluoropropylsulfanyl)aniline

C9H10F3NS — CID 64564843

IUPAC2-(3,3,3-trifluoropropylsulfanyl)aniline
SMILESNc1ccccc1SCCC(F)(F)F
InChIInChI=1S/C9H10F3NS/c10-9(11,12)5-6-14-8-4-2-1-3-7(8)13/h1-4H,5-6,13H2
InChIKeyYDQIYMRIMWYXEF-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.31
Rot. Bonds3

About 2-(3,3,3-trifluoropropylsulfanyl)aniline

2-(3,3,3-trifluoropropylsulfanyl)aniline (PubChem CID 64564843) has the molecular formula C9H10F3NS and a molecular weight of 221.25 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfanyl)aniline.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfanyl)aniline
PubChem CID64564843
Molecular FormulaC9H10F3NS
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name2-(3,3,3-trifluoropropylsulfanyl)aniline
SMILESNc1ccccc1SCCC(F)(F)F
InChIInChI=1S/C9H10F3NS/c10-9(11,12)5-6-14-8-4-2-1-3-7(8)13/h1-4H,5-6,13H2
InChIKeyYDQIYMRIMWYXEF-UHFFFAOYSA-N
XLogP3.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,3,3-trifluoropropylsulfanyl)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 2-(3,3,3-trifluoropropylsulfanyl)aniline?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfanyl)aniline (CID 64564843) is 2-(3,3,3-trifluoropropylsulfanyl)aniline.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfanyl)aniline?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfanyl)aniline is Nc1ccccc1SCCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfanyl)aniline?
The InChIKey is YDQIYMRIMWYXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NS/c10-9(11,12)5-6-14-8-4-2-1-3-7(8)13/h1-4H,5-6,13H2.
What are the key properties of 2-(3,3,3-trifluoropropylsulfanyl)aniline?
2-(3,3,3-trifluoropropylsulfanyl)aniline has a molecular weight of 221.25 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfanyl)aniline is sourced from PubChem (CID 64564843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).