4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline

C28H16F8N2O2 — CID 132601173

IUPAC4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline
SMILESC=Cc1c(F)c(F)c(Oc2cc(-c3ccc(N)c(Oc4c(F)c(F)c(C=C)c(F)c4F)c3)ccc2N)c(F)c1F
InChIInChI=1S/C28H16F8N2O2/c1-3-13-19(29)23(33)27(24(34)20(13)30)39-17-9-11(5-7-15(17)37)12-6-8-16(38)18(10-12)40-28-25(35)21(31)14(4-2)22(32)26(28)36/h3-10H,1-2,37-38H2
InChIKeyYOLGVQUFHHFUMD-UHFFFAOYSA-N
MW564.43 g/mol
LogP8.50
Rot. Bonds7

About 4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline

4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline (PubChem CID 132601173) has the molecular formula C28H16F8N2O2 and a molecular weight of 564.43 g/mol. Its IUPAC name is 4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline.

Molecular Properties

Compound Name4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline
PubChem CID132601173
Molecular FormulaC28H16F8N2O2
Molecular Weight564.43 g/mol
Exact Mass564.11
IUPAC Name4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline
SMILESC=Cc1c(F)c(F)c(Oc2cc(-c3ccc(N)c(Oc4c(F)c(F)c(C=C)c(F)c4F)c3)ccc2N)c(F)c1F
InChIInChI=1S/C28H16F8N2O2/c1-3-13-19(29)23(33)27(24(34)20(13)30)39-17-9-11(5-7-15(17)37)12-6-8-16(38)18(10-12)40-28-25(35)21(31)14(4-2)22(32)26(28)36/h3-10H,1-2,37-38H2
InChIKeyYOLGVQUFHHFUMD-UHFFFAOYSA-N
XLogP8.50
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.43
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline?
The IUPAC name of 4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline (CID 132601173) is 4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline.
What is the SMILES notation for 4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline?
The canonical SMILES for 4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline is C=Cc1c(F)c(F)c(Oc2cc(-c3ccc(N)c(Oc4c(F)c(F)c(C=C)c(F)c4F)c3)ccc2N)c(F)c1F.
What is the InChIKey of 4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline?
The InChIKey is YOLGVQUFHHFUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F8N2O2/c1-3-13-19(29)23(33)27(24(34)20(13)30)39-17-9-11(5-7-15(17)37)12-6-8-16(38)18(10-12)40-28-25(35)21(31)14(4-2)22(32)26(28)36/h3-10H,1-2,37-38H2.
What are the key properties of 4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline?
4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline has a molecular weight of 564.43 g/mol, XLogP of 8.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-2-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)aniline is sourced from PubChem (CID 132601173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).