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

C16H13ClF4N2O4 — CID 88728381

IUPAC5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline
SMILESCCNc1cc(Oc2ccc(OC(F)(F)C(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClF4N2O4/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/h3-8,15,22H,2H2,1H3
InChIKeySTAGAFRYNVBFSA-UHFFFAOYSA-N
MW408.74 g/mol
LogP5.71
Rot. Bonds8

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

5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline (PubChem CID 88728381) has the molecular formula C16H13ClF4N2O4 and a molecular weight of 408.74 g/mol. Its IUPAC name is 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline
PubChem CID88728381
Molecular FormulaC16H13ClF4N2O4
Molecular Weight408.74 g/mol
Exact Mass408.05
IUPAC Name5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline
SMILESCCNc1cc(Oc2ccc(OC(F)(F)C(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClF4N2O4/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/h3-8,15,22H,2H2,1H3
InChIKeySTAGAFRYNVBFSA-UHFFFAOYSA-N
XLogP5.71
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.74
LogP ≤ 55.71
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
CID 88728380
5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869
5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline
CID 70464595
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70521490
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxypropyl)-2-nitroaniline
CID 139807744
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
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
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
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline?
The IUPAC name of 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline (CID 88728381) is 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline.
What is the SMILES notation for 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline?
The canonical SMILES for 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline is CCNc1cc(Oc2ccc(OC(F)(F)C(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline?
The InChIKey is STAGAFRYNVBFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N2O4/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/h3-8,15,22H,2H2,1H3.
What are the key properties of 5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline?
5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline has a molecular weight of 408.74 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 88728381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).