N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

C13H19F3N2S — CID 173213225

IUPACN-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESFC(F)(F)CNCCCNCCSc1ccccc1
InChIInChI=1S/C13H19F3N2S/c14-13(15,16)11-18-8-4-7-17-9-10-19-12-5-2-1-3-6-12/h1-3,5-6,17-18H,4,7-11H2
InChIKeyWUOVDYNHDNTDDT-UHFFFAOYSA-N
MW292.37 g/mol
LogP2.91
Rot. Bonds9

About N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (PubChem CID 173213225) has the molecular formula C13H19F3N2S and a molecular weight of 292.37 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
PubChem CID173213225
Molecular FormulaC13H19F3N2S
Molecular Weight292.37 g/mol
Exact Mass292.12
IUPAC NameN-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESFC(F)(F)CNCCCNCCSc1ccccc1
InChIInChI=1S/C13H19F3N2S/c14-13(15,16)11-18-8-4-7-17-9-10-19-12-5-2-1-3-6-12/h1-3,5-6,17-18H,4,7-11H2
InChIKeyWUOVDYNHDNTDDT-UHFFFAOYSA-N
XLogP2.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine 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 N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The IUPAC name of N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (CID 173213225) is N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The canonical SMILES for N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is FC(F)(F)CNCCCNCCSc1ccccc1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The InChIKey is WUOVDYNHDNTDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2S/c14-13(15,16)11-18-8-4-7-17-9-10-19-12-5-2-1-3-6-12/h1-3,5-6,17-18H,4,7-11H2.
What are the key properties of N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine has a molecular weight of 292.37 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is sourced from PubChem (CID 173213225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).