N-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide

C9H11F3N2O2S — CID 21190247

IUPACN-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESNc1ccc(CCNS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H11F3N2O2S/c10-9(11,12)17(15,16)14-6-5-7-1-3-8(13)4-2-7/h1-4,14H,5-6,13H2
InChIKeyBJEDLRDMXJMXPV-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.25
Rot. Bonds4

About N-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide

N-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 21190247) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID21190247
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC NameN-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESNc1ccc(CCNS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H11F3N2O2S/c10-9(11,12)17(15,16)14-6-5-7-1-3-8(13)4-2-7/h1-4,14H,5-6,13H2
InChIKeyBJEDLRDMXJMXPV-UHFFFAOYSA-N
XLogP1.25
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide 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-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide (CID 21190247) is N-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide is Nc1ccc(CCNS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is BJEDLRDMXJMXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c10-9(11,12)17(15,16)14-6-5-7-1-3-8(13)4-2-7/h1-4,14H,5-6,13H2.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 268.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 21190247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).