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

C16H13F4N3O3 — CID 2941140

IUPAC3-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C16H13F4N3O3/c17-11-3-1-2-10(8-11)15(24)22-7-6-21-14-5-4-12(23(25)26)9-13(14)16(18,19)20/h1-5,8-9,21H,6-7H2,(H,22,24)
InChIKeyOTBJFCLEOZKIOJ-UHFFFAOYSA-N
MW371.29 g/mol
LogP3.59
Rot. Bonds6

About 3-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide

3-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide (PubChem CID 2941140) has the molecular formula C16H13F4N3O3 and a molecular weight of 371.29 g/mol. Its IUPAC name is 3-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide
PubChem CID2941140
Molecular FormulaC16H13F4N3O3
Molecular Weight371.29 g/mol
Exact Mass371.09
IUPAC Name3-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C16H13F4N3O3/c17-11-3-1-2-10(8-11)15(24)22-7-6-21-14-5-4-12(23(25)26)9-13(14)16(18,19)20/h1-5,8-9,21H,6-7H2,(H,22,24)
InChIKeyOTBJFCLEOZKIOJ-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 3-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 3-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide (CID 2941140) is 3-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide is O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
The InChIKey is OTBJFCLEOZKIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O3/c17-11-3-1-2-10(8-11)15(24)22-7-6-21-14-5-4-12(23(25)26)9-13(14)16(18,19)20/h1-5,8-9,21H,6-7H2,(H,22,24).
What are the key properties of 3-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
3-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 3-fluoro-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide is sourced from PubChem (CID 2941140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).