2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline

C13H9F3N2O2S — CID 118723251

IUPAC2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline
SMILESNc1ccccc1Sc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H9F3N2O2S/c14-13(15,16)9-7-8(18(19)20)5-6-11(9)21-12-4-2-1-3-10(12)17/h1-7H,17H2
InChIKeyJEQFNYGLBNNXGK-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.35
Rot. Bonds3

About 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline

2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline (PubChem CID 118723251) has the molecular formula C13H9F3N2O2S and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline.

Molecular Properties

Compound Name2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline
PubChem CID118723251
Molecular FormulaC13H9F3N2O2S
Molecular Weight314.29 g/mol
Exact Mass314.03
IUPAC Name2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline
SMILESNc1ccccc1Sc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H9F3N2O2S/c14-13(15,16)9-7-8(18(19)20)5-6-11(9)21-12-4-2-1-3-10(12)17/h1-7H,17H2
InChIKeyJEQFNYGLBNNXGK-UHFFFAOYSA-N
XLogP4.35
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline 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-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline?
The IUPAC name of 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline (CID 118723251) is 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline.
What is the SMILES notation for 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline?
The canonical SMILES for 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline is Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline?
The InChIKey is JEQFNYGLBNNXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2S/c14-13(15,16)9-7-8(18(19)20)5-6-11(9)21-12-4-2-1-3-10(12)17/h1-7H,17H2.
What are the key properties of 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline?
2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline has a molecular weight of 314.29 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline is sourced from PubChem (CID 118723251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).