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

C21H16F3N3O3 — CID 143133205

IUPACN-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
SMILESCc1ccccc1NC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16F3N3O3/c1-13-4-2-3-5-17(13)26-20(28)14-6-9-16(10-7-14)25-18-11-8-15(21(22,23)24)12-19(18)27(29)30/h2-12,25H,1H3,(H,26,28)
InChIKeyABDLCOGEFIVFEW-UHFFFAOYSA-N
MW415.37 g/mol
LogP5.92
Rot. Bonds5

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

N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide (PubChem CID 143133205) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
PubChem CID143133205
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC NameN-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
SMILESCc1ccccc1NC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16F3N3O3/c1-13-4-2-3-5-17(13)26-20(28)14-6-9-16(10-7-14)25-18-11-8-15(21(22,23)24)12-19(18)27(29)30/h2-12,25H,1H3,(H,26,28)
InChIKeyABDLCOGEFIVFEW-UHFFFAOYSA-N
XLogP5.92
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide
CID 55691880
3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide
CID 3098044
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
N-(2-methylphenyl)-5-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109241688
4-(2-methylanilino)-3-nitrobenzamide
CID 4883898
1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide
CID 90291612
3-amino-N-(2-methylphenyl)-4-nitrobenzamide
CID 62682473
3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide?
The IUPAC name of N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide (CID 143133205) is N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide.
What is the SMILES notation for N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide?
The canonical SMILES for N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide is Cc1ccccc1NC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide?
The InChIKey is ABDLCOGEFIVFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-13-4-2-3-5-17(13)26-20(28)14-6-9-16(10-7-14)25-18-11-8-15(21(22,23)24)12-19(18)27(29)30/h2-12,25H,1H3,(H,26,28).
What are the key properties of N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide?
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide has a molecular weight of 415.37 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide is sourced from PubChem (CID 143133205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).