4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide

C16H12F3N3O4 — CID 90064329

IUPAC4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12F3N3O4/c1-9(23)20-12-5-2-10(3-6-12)15(24)21-13-7-4-11(16(17,18)19)8-14(13)22(25)26/h2-8H,1H3,(H,20,23)(H,21,24)
InChIKeyCJJOLROCBMSSMI-UHFFFAOYSA-N
MW367.28 g/mol
LogP3.82
Rot. Bonds4

About 4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide

4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide (PubChem CID 90064329) has the molecular formula C16H12F3N3O4 and a molecular weight of 367.28 g/mol. Its IUPAC name is 4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
PubChem CID90064329
Molecular FormulaC16H12F3N3O4
Molecular Weight367.28 g/mol
Exact Mass367.08
IUPAC Name4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12F3N3O4/c1-9(23)20-12-5-2-10(3-6-12)15(24)21-13-7-4-11(16(17,18)19)8-14(13)22(25)26/h2-8H,1H3,(H,20,23)(H,21,24)
InChIKeyCJJOLROCBMSSMI-UHFFFAOYSA-N
XLogP3.82
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.82
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

N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
N-[4-[2-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 29409622
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 39116534
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459
N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzohydrazide
CID 29409169
4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 46371251
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide (CID 90064329) is 4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CJJOLROCBMSSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4/c1-9(23)20-12-5-2-10(3-6-12)15(24)21-13-7-4-11(16(17,18)19)8-14(13)22(25)26/h2-8H,1H3,(H,20,23)(H,21,24).
What are the key properties of 4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide?
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 367.28 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 90064329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).