5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium

C18H19ClF4N2O7P+ — CID 88728380

IUPAC5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
SMILESCCNc1cc(Oc2ccc(OC(F)(F)C(F)F)cc2Cl)ccc1[N+](=O)[O-].CO[P+](=O)OC
InChIInChI=1S/C16H13ClF4N2O4.C2H6O3P/c1-2-22-12-8-9(3-5-13(12)23(24)25)26-14-6-4-10(7-11(14)17)27-16(20,21)15(18)19;1-4-6(3)5-2/h3-8,15,22H,2H2,1H3;1-2H3/q;+1
InChIKeyIHLNRXBDQKJJHD-UHFFFAOYSA-N
MW517.78 g/mol
LogP6.65
Rot. Bonds10

About 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium

5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium (PubChem CID 88728380) has the molecular formula C18H19ClF4N2O7P+ and a molecular weight of 517.78 g/mol. Its IUPAC name is 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium.

Molecular Properties

Compound Name5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
PubChem CID88728380
Molecular FormulaC18H19ClF4N2O7P+
Molecular Weight517.78 g/mol
Exact Mass517.05
IUPAC Name5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
SMILESCCNc1cc(Oc2ccc(OC(F)(F)C(F)F)cc2Cl)ccc1[N+](=O)[O-].CO[P+](=O)OC
InChIInChI=1S/C16H13ClF4N2O4.C2H6O3P/c1-2-22-12-8-9(3-5-13(12)23(24)25)26-14-6-4-10(7-11(14)17)27-16(20,21)15(18)19;1-4-6(3)5-2/h3-8,15,22H,2H2,1H3;1-2H3/q;+1
InChIKeyIHLNRXBDQKJJHD-UHFFFAOYSA-N
XLogP6.65
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.78
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline
CID 88728381
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
CID 70521489
dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline
CID 70465488
5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869
5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline
CID 70464595
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxypropyl)-2-nitroaniline
CID 139807744
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70521490
butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid
CID 88729030
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
CID 70372413
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid
CID 57116608

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium?
The IUPAC name of 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium (CID 88728380) is 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium.
What is the SMILES notation for 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium?
The canonical SMILES for 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium is CCNc1cc(Oc2ccc(OC(F)(F)C(F)F)cc2Cl)ccc1[N+](=O)[O-].CO[P+](=O)OC.
What is the InChIKey of 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium?
The InChIKey is IHLNRXBDQKJJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N2O4.C2H6O3P/c1-2-22-12-8-9(3-5-13(12)23(24)25)26-14-6-4-10(7-11(14)17)27-16(20,21)15(18)19;1-4-6(3)5-2/h3-8,15,22H,2H2,1H3;1-2H3/q;+1.
What are the key properties of 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium?
5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium has a molecular weight of 517.78 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium is sourced from PubChem (CID 88728380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).