2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide

C16H13F4N3O3 — CID 587760

IUPAC2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1F
InChIInChI=1S/C16H13F4N3O3/c17-13-4-2-1-3-11(13)15(24)22-8-7-21-14-6-5-10(23(25)26)9-12(14)16(18,19)20/h1-6,9,21H,7-8H2,(H,22,24)
InChIKeyUCAGFGNKPLAKJD-UHFFFAOYSA-N
MW371.29 g/mol
LogP3.59
Rot. Bonds6

About 2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide

2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide (PubChem CID 587760) has the molecular formula C16H13F4N3O3 and a molecular weight of 371.29 g/mol. Its IUPAC name is 2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide
PubChem CID587760
Molecular FormulaC16H13F4N3O3
Molecular Weight371.29 g/mol
Exact Mass371.09
IUPAC Name2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1F
InChIInChI=1S/C16H13F4N3O3/c17-13-4-2-1-3-11(13)15(24)22-8-7-21-14-6-5-10(23(25)26)9-12(14)16(18,19)20/h1-6,9,21H,7-8H2,(H,22,24)
InChIKeyUCAGFGNKPLAKJD-UHFFFAOYSA-N
XLogP3.59
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide 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-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide (CID 587760) is 2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide is O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
The InChIKey is UCAGFGNKPLAKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O3/c17-13-4-2-1-3-11(13)15(24)22-8-7-21-14-6-5-10(23(25)26)9-12(14)16(18,19)20/h1-6,9,21H,7-8H2,(H,22,24).
What are the key properties of 2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide has a molecular weight of 371.29 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide is sourced from PubChem (CID 587760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).