3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide

C18H13F3N2O4 — CID 2947363

IUPAC3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(C)c2c1
InChIInChI=1S/C18H13F3N2O4/c1-9-3-6-15-12(7-9)10(2)16(27-15)17(24)22-13-5-4-11(18(19,20)21)8-14(13)23(25)26/h3-8H,1-2H3,(H,22,24)
InChIKeyGJTMEFQGPHLKKW-UHFFFAOYSA-N
MW378.31 g/mol
LogP5.23
Rot. Bonds3

About 3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide

3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 2947363) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID2947363
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(C)c2c1
InChIInChI=1S/C18H13F3N2O4/c1-9-3-6-15-12(7-9)10(2)16(27-15)17(24)22-13-5-4-11(18(19,20)21)8-14(13)23(25)26/h3-8H,1-2H3,(H,22,24)
InChIKeyGJTMEFQGPHLKKW-UHFFFAOYSA-N
XLogP5.23
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.31
LogP ≤ 55.23
H-Bond Donors ≤ 51
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'}

Analyze 3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide 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

3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide
CID 29408654
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110824369
5-ethyl-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 19241179
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7610367
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 8911906
5-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indazole-3-carbohydrazide
CID 78869090
4-methyl-N'-[(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 7858184
2,5-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409438
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
3,5-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-2-carboxamide
CID 9120446

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide (CID 2947363) is 3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(C)c2c1.
What is the InChIKey of 3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is GJTMEFQGPHLKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-9-3-6-15-12(7-9)10(2)16(27-15)17(24)22-13-5-4-11(18(19,20)21)8-14(13)23(25)26/h3-8H,1-2H3,(H,22,24).
What are the key properties of 3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 378.31 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2947363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).