N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol

C46H40F6N4O11 — CID 167602244

IUPACN,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol
SMILESCC(O)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1.CC(Oc1c(F)cc(F)cc1F)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1.Oc1c(F)cc(F)cc1F
InChIInChI=1S/C23H19F3N2O5.C17H18N2O5.C6H3F3O/c1-13(32-22-18(25)11-16(24)12-19(22)26)14-7-8-20(28(30)31)21(10-14)33-17-6-4-5-15(9-17)23(29)27(2)3;1-11(20)12-7-8-15(19(22)23)16(10-12)24-14-6-4-5-13(9-14)17(21)18(2)3;7-3-1-4(8)6(10)5(9)2-3/h4-13H,1-3H3;4-11,20H,1-3H3;1-2,10H
InChIKeyJXBJYLBHWLGRGZ-UHFFFAOYSA-N
MW938.83 g/mol
LogP10.60
Rot. Bonds12

About N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol

N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol (PubChem CID 167602244) has the molecular formula C46H40F6N4O11 and a molecular weight of 938.83 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol
PubChem CID167602244
Molecular FormulaC46H40F6N4O11
Molecular Weight938.83 g/mol
Exact Mass938.26
IUPAC NameN,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol
SMILESCC(O)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1.CC(Oc1c(F)cc(F)cc1F)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1.Oc1c(F)cc(F)cc1F
InChIInChI=1S/C23H19F3N2O5.C17H18N2O5.C6H3F3O/c1-13(32-22-18(25)11-16(24)12-19(22)26)14-7-8-20(28(30)31)21(10-14)33-17-6-4-5-15(9-17)23(29)27(2)3;1-11(20)12-7-8-15(19(22)23)16(10-12)24-14-6-4-5-13(9-14)17(21)18(2)3;7-3-1-4(8)6(10)5(9)2-3/h4-13H,1-3H3;4-11,20H,1-3H3;1-2,10H
InChIKeyJXBJYLBHWLGRGZ-UHFFFAOYSA-N
XLogP10.60
TPSA195.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.83
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide
CID 164842793
3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 171449721
3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide
CID 126961330
3-[5-[(1S)-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N-methyl-N-(trideuteriomethyl)benzamide
CID 167561633
4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 167664974
3-(5-acetyl-2-nitrophenoxy)-N,N-dimethylbenzamide;3-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;3-[5-[1-bis(2-bromoethylamino)phosphoryloxyethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;3-hydroxy-N,N-dimethylbenzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;oxosilver;silver
CID 165083234
(1R)-1-[4-(3-fluorophenoxy)-3-nitrophenyl]ethanol
CID 63372353
(1R)-1-[3-fluoro-4-(5-fluoro-2-nitrophenoxy)phenyl]ethanol
CID 63374590
(1R)-1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanol
CID 63372390
(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol
CID 63374746
3-[2-(4-fluorophenyl)-2-hydroxyethoxy]-N,N-dimethylbenzamide
CID 109416235
(1S)-1-[4-(3-fluoro-N-methylanilino)-3-nitrophenyl]ethanol
CID 78938454

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol?
The IUPAC name of N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol (CID 167602244) is N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol.
What is the SMILES notation for N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol?
The canonical SMILES for N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol is CC(O)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1.CC(Oc1c(F)cc(F)cc1F)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1.Oc1c(F)cc(F)cc1F.
What is the InChIKey of N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol?
The InChIKey is JXBJYLBHWLGRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O5.C17H18N2O5.C6H3F3O/c1-13(32-22-18(25)11-16(24)12-19(22)26)14-7-8-20(28(30)31)21(10-14)33-17-6-4-5-15(9-17)23(29)27(2)3;1-11(20)12-7-8-15(19(22)23)16(10-12)24-14-6-4-5-13(9-14)17(21)18(2)3;7-3-1-4(8)6(10)5(9)2-3/h4-13H,1-3H3;4-11,20H,1-3H3;1-2,10H.
What are the key properties of N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol?
N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol has a molecular weight of 938.83 g/mol, XLogP of 10.60, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol is sourced from PubChem (CID 167602244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).