3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide

C14H8F3N3O5 — CID 9097997

IUPAC3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8F3N3O5/c15-14(16,17)9-1-3-10(4-2-9)18-13(21)8-5-11(19(22)23)7-12(6-8)20(24)25/h1-7H,(H,18,21)
InChIKeyZYPZHVLBCLHNPD-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.77
Rot. Bonds4

About 3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide

3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 9097997) has the molecular formula C14H8F3N3O5 and a molecular weight of 355.23 g/mol. Its IUPAC name is 3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID9097997
Molecular FormulaC14H8F3N3O5
Molecular Weight355.23 g/mol
Exact Mass355.04
IUPAC Name3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8F3N3O5/c15-14(16,17)9-1-3-10(4-2-9)18-13(21)8-5-11(19(22)23)7-12(6-8)20(24)25/h1-7H,(H,18,21)
InChIKeyZYPZHVLBCLHNPD-UHFFFAOYSA-N
XLogP3.77
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
2-fluoro-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 170761389
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231135
3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
CID 3958102

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide (CID 9097997) is 3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZYPZHVLBCLHNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O5/c15-14(16,17)9-1-3-10(4-2-9)18-13(21)8-5-11(19(22)23)7-12(6-8)20(24)25/h1-7H,(H,18,21).
What are the key properties of 3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide?
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 355.23 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 9097997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).