5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine

C17H20F3N3OS — CID 142896222

IUPAC5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine
SMILESC1CCNC1.Nc1ccc(SNc2ccc(C(F)(F)F)c(O)c2)cc1
InChIInChI=1S/C13H11F3N2OS.C4H9N/c14-13(15,16)11-6-3-9(7-12(11)19)18-20-10-4-1-8(17)2-5-10;1-2-4-5-3-1/h1-7,18-19H,17H2;5H,1-4H2
InChIKeyWDILQXVEDFKAJA-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.48
Rot. Bonds3

About 5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine

5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine (PubChem CID 142896222) has the molecular formula C17H20F3N3OS and a molecular weight of 371.43 g/mol. Its IUPAC name is 5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine.

Molecular Properties

Compound Name5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine
PubChem CID142896222
Molecular FormulaC17H20F3N3OS
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine
SMILESC1CCNC1.Nc1ccc(SNc2ccc(C(F)(F)F)c(O)c2)cc1
InChIInChI=1S/C13H11F3N2OS.C4H9N/c14-13(15,16)11-6-3-9(7-12(11)19)18-20-10-4-1-8(17)2-5-10;1-2-4-5-3-1/h1-7,18-19H,17H2;5H,1-4H2
InChIKeyWDILQXVEDFKAJA-UHFFFAOYSA-N
XLogP4.48
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine 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 5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine?
The IUPAC name of 5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine (CID 142896222) is 5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine.
What is the SMILES notation for 5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine?
The canonical SMILES for 5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine is C1CCNC1.Nc1ccc(SNc2ccc(C(F)(F)F)c(O)c2)cc1.
What is the InChIKey of 5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine?
The InChIKey is WDILQXVEDFKAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS.C4H9N/c14-13(15,16)11-6-3-9(7-12(11)19)18-20-10-4-1-8(17)2-5-10;1-2-4-5-3-1/h1-7,18-19H,17H2;5H,1-4H2.
What are the key properties of 5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine?
5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine has a molecular weight of 371.43 g/mol, XLogP of 4.48, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminophenyl)sulfanylamino]-2-(trifluoromethyl)phenol;pyrrolidine is sourced from PubChem (CID 142896222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).