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

C17H16F3N3O3 — CID 166428251

IUPACN-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCN(CCNC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O3/c1-22(10-9-21-16(24)12-5-3-2-4-6-12)15-8-7-13(23(25)26)11-14(15)17(18,19)20/h2-8,11H,9-10H2,1H3,(H,21,24)
InChIKeyJJMHNXCGJMZTBY-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.48
Rot. Bonds6

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

N-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide (PubChem CID 166428251) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is N-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide
PubChem CID166428251
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC NameN-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCN(CCNC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O3/c1-22(10-9-21-16(24)12-5-3-2-4-6-12)15-8-7-13(23(25)26)11-14(15)17(18,19)20/h2-8,11H,9-10H2,1H3,(H,21,24)
InChIKeyJJMHNXCGJMZTBY-UHFFFAOYSA-N
XLogP3.48
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(2-fluorobenzoyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide
CID 18543617
N-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]azetidin-3-amine
CID 66181419
N-(2-benzamidoethyl)-2-hydroxy-5-nitrobenzamide
CID 72707126
1-N,4-N-bis[2-(N-methylanilino)ethyl]benzene-1,4-dicarboxamide
CID 35617422
N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide
CID 134025655
1-N-[2-(dimethylamino)ethyl]-3-N-[2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053233
N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide
CID 46404872
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 47099164
2-[N-cyclobutyl-4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 102869037
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
2-(dimethylamino)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-nitrobenzamide
CID 55878556

Frequently Asked Questions

What is the IUPAC name of N-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
The IUPAC name of N-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide (CID 166428251) is N-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide.
What is the SMILES notation for N-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
The canonical SMILES for N-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide is CN(CCNC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
The InChIKey is JJMHNXCGJMZTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-22(10-9-21-16(24)12-5-3-2-4-6-12)15-8-7-13(23(25)26)11-14(15)17(18,19)20/h2-8,11H,9-10H2,1H3,(H,21,24).
What are the key properties of N-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide?
N-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide has a molecular weight of 367.33 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N-methyl-4-nitro-2-(trifluoromethyl)anilino]ethyl]benzamide is sourced from PubChem (CID 166428251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).