3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide

C17H16F3N3O4 — CID 139713740

IUPAC3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCN(CCO)c1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H16F3N3O4/c1-22(9-10-24)14-4-2-3-13(15(14)23(26)27)16(25)21-12-7-5-11(6-8-12)17(18,19)20/h2-8,24H,9-10H2,1H3,(H,21,25)
InChIKeyFQQZIBMZFXLZRA-UHFFFAOYSA-N
MW383.33 g/mol
LogP3.29
Rot. Bonds6

About 3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide

3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 139713740) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID139713740
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCN(CCO)c1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H16F3N3O4/c1-22(9-10-24)14-4-2-3-13(15(14)23(26)27)16(25)21-12-7-5-11(6-8-12)17(18,19)20/h2-8,24H,9-10H2,1H3,(H,21,25)
InChIKeyFQQZIBMZFXLZRA-UHFFFAOYSA-N
XLogP3.29
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
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-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide
CID 139713790
2-hydroxy-1-N,3-N-bis[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 155920070
2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate
CID 139713706
2-[3-(ethylamino)-N-methyl-2-nitroanilino]ethanol
CID 80771729
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029
2-fluoro-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 170761389
N-(4-fluorophenyl)-3-(methylamino)-2-nitrobenzamide
CID 115548321
3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid
CID 115542570
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
2,5-dimethyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 7777818

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide (CID 139713740) is 3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide is CN(CCO)c1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FQQZIBMZFXLZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-22(9-10-24)14-4-2-3-13(15(14)23(26)27)16(25)21-12-7-5-11(6-8-12)17(18,19)20/h2-8,24H,9-10H2,1H3,(H,21,25).
What are the key properties of 3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 383.33 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139713740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).