N-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide

C7H6F4N2O2S — CID 43604958

IUPACN-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide
SMILESNc1ccc(F)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C7H6F4N2O2S/c8-5-2-1-4(12)3-6(5)13-16(14,15)7(9,10)11/h1-3,13H,12H2
InChIKeyCTDXBBUMLZWVHQ-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.67
Rot. Bonds2

About N-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide

N-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 43604958) has the molecular formula C7H6F4N2O2S and a molecular weight of 258.20 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID43604958
Molecular FormulaC7H6F4N2O2S
Molecular Weight258.20 g/mol
Exact Mass258.01
IUPAC NameN-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide
SMILESNc1ccc(F)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C7H6F4N2O2S/c8-5-2-1-4(12)3-6(5)13-16(14,15)7(9,10)11/h1-3,13H,12H2
InChIKeyCTDXBBUMLZWVHQ-UHFFFAOYSA-N
XLogP1.67
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(5-amino-2-fluorophenyl)-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-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide (CID 43604958) is N-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide is Nc1ccc(F)c(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is CTDXBBUMLZWVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F4N2O2S/c8-5-2-1-4(12)3-6(5)13-16(14,15)7(9,10)11/h1-3,13H,12H2.
What are the key properties of N-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide?
N-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 258.20 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-fluorophenyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 43604958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).