sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene

C27H26F10N3NaO7 — CID 160894494

IUPACsodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene
SMILESCCOc1ccc(C(F)(F)F)cc1N.CCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-].CC[O-].O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.[Na+]
InChIInChI=1S/C9H8F3NO3.C9H10F3NO.C7H3F4NO2.C2H5O.Na/c1-2-16-8-4-3-6(9(10,11)12)5-7(8)13(14)15;1-2-14-8-4-3-6(5-7(8)13)9(10,11)12;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;1-2-3;/h3-5H,2H2,1H3;3-5H,2,13H2,1H3;1-3H;2H2,1H3;/q;;;-1;+1
InChIKeySORQKAQTFXDHHP-UHFFFAOYSA-N
MW717.49 g/mol
LogP4.82
Rot. Bonds6

About sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene

sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 160894494) has the molecular formula C27H26F10N3NaO7 and a molecular weight of 717.49 g/mol. Its IUPAC name is sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Namesodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene
PubChem CID160894494
Molecular FormulaC27H26F10N3NaO7
Molecular Weight717.49 g/mol
Exact Mass717.15
IUPAC Namesodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene
SMILESCCOc1ccc(C(F)(F)F)cc1N.CCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-].CC[O-].O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.[Na+]
InChIInChI=1S/C9H8F3NO3.C9H10F3NO.C7H3F4NO2.C2H5O.Na/c1-2-16-8-4-3-6(9(10,11)12)5-7(8)13(14)15;1-2-14-8-4-3-6(5-7(8)13)9(10,11)12;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;1-2-3;/h3-5H,2H2,1H3;3-5H,2,13H2,1H3;1-3H;2H2,1H3;/q;;;-1;+1
InChIKeySORQKAQTFXDHHP-UHFFFAOYSA-N
XLogP4.82
TPSA153.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 8707348
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline
CID 141184300
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390533
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
tert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium
CID 159108474
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
CID 103067417
1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline
CID 161176468
3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile
CID 82000446

Frequently Asked Questions

What is the IUPAC name of sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene (CID 160894494) is sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene is CCOc1ccc(C(F)(F)F)cc1N.CCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-].CC[O-].O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.[Na+].
What is the InChIKey of sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is SORQKAQTFXDHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3.C9H10F3NO.C7H3F4NO2.C2H5O.Na/c1-2-16-8-4-3-6(9(10,11)12)5-7(8)13(14)15;1-2-14-8-4-3-6(5-7(8)13)9(10,11)12;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;1-2-3;/h3-5H,2H2,1H3;3-5H,2,13H2,1H3;1-3H;2H2,1H3;/q;;;-1;+1.
What are the key properties of sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene?
sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 717.49 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 160894494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).