butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid

C19H23F3N3O7P — CID 88729030

IUPACbutane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid
SMILESCCCC.CCNc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1[N+](=O)[O-].O=PO
InChIInChI=1S/C15H12F3N3O5.C4H10.HO2P/c1-2-19-11-8-10(4-5-12(11)20(22)23)26-14-6-3-9(15(16,17)18)7-13(14)21(24)25;1-3-4-2;1-3-2/h3-8,19H,2H2,1H3;3-4H2,1-2H3;(H,1,2)
InChIKeyIDTMTKYAUNYQQA-UHFFFAOYSA-N
MW493.38 g/mol
LogP6.74
Rot. Bonds7

About butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid

butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid (PubChem CID 88729030) has the molecular formula C19H23F3N3O7P and a molecular weight of 493.38 g/mol. Its IUPAC name is butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid.

Molecular Properties

Compound Namebutane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid
PubChem CID88729030
Molecular FormulaC19H23F3N3O7P
Molecular Weight493.38 g/mol
Exact Mass493.12
IUPAC Namebutane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid
SMILESCCCC.CCNc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1[N+](=O)[O-].O=PO
InChIInChI=1S/C15H12F3N3O5.C4H10.HO2P/c1-2-19-11-8-10(4-5-12(11)20(22)23)26-14-6-3-9(15(16,17)18)7-13(14)21(24)25;1-3-4-2;1-3-2/h3-8,19H,2H2,1H3;3-4H2,1-2H3;(H,1,2)
InChIKeyIDTMTKYAUNYQQA-UHFFFAOYSA-N
XLogP6.74
TPSA144.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxypropyl)-2-nitroaniline
CID 139807744
5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline
CID 88728381
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
1-butyl-2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]hydrazine
CID 12851507
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
CID 70372413
butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate
CID 5488605
N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium
CID 70464751
5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70521490
methyl N-(methylcarbamoyl)-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]benzenecarboximidate
CID 88666154

Frequently Asked Questions

What is the IUPAC name of butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid?
The IUPAC name of butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid (CID 88729030) is butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid.
What is the SMILES notation for butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid?
The canonical SMILES for butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid is CCCC.CCNc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1[N+](=O)[O-].O=PO.
What is the InChIKey of butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid?
The InChIKey is IDTMTKYAUNYQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O5.C4H10.HO2P/c1-2-19-11-8-10(4-5-12(11)20(22)23)26-14-6-3-9(15(16,17)18)7-13(14)21(24)25;1-3-4-2;1-3-2/h3-8,19H,2H2,1H3;3-4H2,1-2H3;(H,1,2).
What are the key properties of butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid?
butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid has a molecular weight of 493.38 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid is sourced from PubChem (CID 88729030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).