N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide

C16H14F3N3O3 — CID 16959400

IUPACN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14F3N3O3/c1-21(2)14-8-7-10(16(17,18)19)9-12(14)20-15(23)11-5-3-4-6-13(11)22(24)25/h3-9H,1-2H3,(H,20,23)
InChIKeyVKFLZVSUHYGFEJ-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.93
Rot. Bonds4

About N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide

N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide (PubChem CID 16959400) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide
PubChem CID16959400
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC NameN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14F3N3O3/c1-21(2)14-8-7-10(16(17,18)19)9-12(14)20-15(23)11-5-3-4-6-13(11)22(24)25/h3-9H,1-2H3,(H,20,23)
InChIKeyVKFLZVSUHYGFEJ-UHFFFAOYSA-N
XLogP3.93
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.93
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'}

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Related Compounds

4-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 26181661
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 54787044
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 78778889
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
CID 31524427
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 17102287
1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea
CID 78786564
5-[(2-chlorobenzoyl)amino]-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 55874460
N-methyl-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 22245166
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide
CID 3111250
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 8911906
N-tert-butyl-2-[(2-nitrobenzoyl)amino]benzamide
CID 4264327

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide (CID 16959400) is N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide is CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide?
The InChIKey is VKFLZVSUHYGFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c1-21(2)14-8-7-10(16(17,18)19)9-12(14)20-15(23)11-5-3-4-6-13(11)22(24)25/h3-9H,1-2H3,(H,20,23).
What are the key properties of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide?
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide has a molecular weight of 353.30 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 16959400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).