N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide

C18H16F3N3O4 — CID 43068636

IUPACN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide
SMILESCCN(Cc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1)C(=O)C(F)(F)F
InChIInChI=1S/C18H16F3N3O4/c1-2-23(17(26)18(19,20)21)11-12-6-5-7-13(10-12)22-16(25)14-8-3-4-9-15(14)24(27)28/h3-10H,2,11H2,1H3,(H,22,25)
InChIKeyJHSLHGPKILDGTJ-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.76
Rot. Bonds6

About N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide

N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide (PubChem CID 43068636) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide
PubChem CID43068636
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC NameN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide
SMILESCCN(Cc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1)C(=O)C(F)(F)F
InChIInChI=1S/C18H16F3N3O4/c1-2-23(17(26)18(19,20)21)11-12-6-5-7-13(10-12)22-16(25)14-8-3-4-9-15(14)24(27)28/h3-10H,2,11H2,1H3,(H,22,25)
InChIKeyJHSLHGPKILDGTJ-UHFFFAOYSA-N
XLogP3.76
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.76
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

N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide
CID 47047150
ethane;2-nitro-N-(3-propylphenyl)benzamide
CID 90843010
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-fluoro-4-methoxybenzamide
CID 55671374
N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide
CID 43912124
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]furan-3-carboxamide
CID 43068696
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 43072127
N-(3-ethylphenyl)-2-hydroxy-3-nitrobenzamide
CID 102740871
5-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-N,2-N,6-trimethylpyridine-2,5-dicarboxamide
CID 86890270
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 51121198
(2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide
CID 94809125
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-anilino-3-nitrobenzamide
CID 38809102

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide?
The IUPAC name of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide (CID 43068636) is N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide is CCN(Cc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1)C(=O)C(F)(F)F.
What is the InChIKey of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide?
The InChIKey is JHSLHGPKILDGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c1-2-23(17(26)18(19,20)21)11-12-6-5-7-13(10-12)22-16(25)14-8-3-4-9-15(14)24(27)28/h3-10H,2,11H2,1H3,(H,22,25).
What are the key properties of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide?
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide has a molecular weight of 395.34 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 43068636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).