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

C17H16F3N3O3 — CID 585895

IUPAC4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3O3/c1-11-2-4-12(5-3-11)16(24)22-9-8-21-15-7-6-13(23(25)26)10-14(15)17(18,19)20/h2-7,10,21H,8-9H2,1H3,(H,22,24)
InChIKeyMKLPCGPRUJPZLY-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.76
Rot. Bonds6

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

4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide (PubChem CID 585895) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide
PubChem CID585895
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3O3/c1-11-2-4-12(5-3-11)16(24)22-9-8-21-15-7-6-13(23(25)26)10-14(15)17(18,19)20/h2-7,10,21H,8-9H2,1H3,(H,22,24)
InChIKeyMKLPCGPRUJPZLY-UHFFFAOYSA-N
XLogP3.76
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.76
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 4-methyl-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

Related Compounds

4'-Nitrobenzanilide
CID 76930
Benzoyl-DL-arginine p-nitroanilide
CID 13494
4'-Nitro-p-toluanilide
CID 99257
4'-Fluoro-3-nitrobenzanilide
CID 765293
3-Nitro-N-[(1r)-1-Phenylethyl]-5-(Trifluoromethyl)benzamide
CID 57339440
3-(benzylamino)-N-hydroxy-4-methylbenzamide
CID 134159676
3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 960419
N-(cyclohexylmethyl)-3-nitrobenzamide
CID 2989425
3-nitro-N-(4-phenylbutyl)benzamide
CID 3106540
N-benzyl-3-nitrobenzamide
CID 347075
4-tert-butyl-N-(4-nitrophenyl)benzamide
CID 2849820
2-methyl-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 773693

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
The IUPAC name of 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide (CID 585895) is 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide is Cc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
The InChIKey is MKLPCGPRUJPZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-11-2-4-12(5-3-11)16(24)22-9-8-21-15-7-6-13(23(25)26)10-14(15)17(18,19)20/h2-7,10,21H,8-9H2,1H3,(H,22,24).
What are the key properties of 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide has a molecular weight of 367.33 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide is sourced from PubChem (CID 585895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).