2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline

C18H15F9N2O2 — CID 101195346

IUPAC2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline
SMILESFc1cc(NCCOCCOCCNc2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F
InChIInChI=1S/C18H15F9N2O2/c19-8-7-9(11(21)12(22)10(8)20)28-1-3-30-5-6-31-4-2-29-18-16(26)14(24)13(23)15(25)17(18)27/h7,28-29H,1-6H2
InChIKeyIHTDNPKIWFJDGA-UHFFFAOYSA-N
MW462.31 g/mol
LogP4.50
Rot. Bonds11

About 2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline

2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline (PubChem CID 101195346) has the molecular formula C18H15F9N2O2 and a molecular weight of 462.31 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline
PubChem CID101195346
Molecular FormulaC18H15F9N2O2
Molecular Weight462.31 g/mol
Exact Mass462.10
IUPAC Name2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline
SMILESFc1cc(NCCOCCOCCNc2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F
InChIInChI=1S/C18H15F9N2O2/c19-8-7-9(11(21)12(22)10(8)20)28-1-3-30-5-6-31-4-2-29-18-16(26)14(24)13(23)15(25)17(18)27/h7,28-29H,1-6H2
InChIKeyIHTDNPKIWFJDGA-UHFFFAOYSA-N
XLogP4.50
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,3,5-trifluoroanilino)ethoxy]ethanol
CID 62810263
N-(2-butoxyethyl)-2,3,5,6-tetrafluoroaniline
CID 107644359
2-[2-(2,4,5-trifluoroanilino)ethoxy]ethanol
CID 62815209
2,3,4,5,6-pentafluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112589351
N-(2-ethoxyethyl)-3,4,5-trifluoroaniline
CID 62810804
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,4-bis(trifluoromethyl)aniline
CID 135259065
4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 103843080
2-[2-(2-bromo-4,6-difluoroanilino)ethoxy]ethanol
CID 61070702
2-[2-(2-amino-5-fluoro-4-iodoanilino)ethoxy]ethanol
CID 66100509
2,3,4,5-tetrafluoro-N-(2,3,5-trifluorophenyl)aniline
CID 22348698
5-bromo-2,4-difluoro-N-(2-propoxyethyl)aniline
CID 106452646
3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113325255

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline (CID 101195346) is 2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline is Fc1cc(NCCOCCOCCNc2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline?
The InChIKey is IHTDNPKIWFJDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F9N2O2/c19-8-7-9(11(21)12(22)10(8)20)28-1-3-30-5-6-31-4-2-29-18-16(26)14(24)13(23)15(25)17(18)27/h7,28-29H,1-6H2.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline?
2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline has a molecular weight of 462.31 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[2-[2-[2-(2,3,4,5-tetrafluoroanilino)ethoxy]ethoxy]ethyl]aniline is sourced from PubChem (CID 101195346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).