N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline

C23H16F9NO2 — CID 141062764

About N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline

N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline (PubChem CID 141062764) has the molecular formula C23H16F9NO2 and a molecular weight of 509.37 g/mol. Its IUPAC name is N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline.

Molecular Properties

• Compound Name: N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline
• PubChem CID: 141062764
• Molecular Formula: C23H16F9NO2
• Molecular Weight: 509.37 g/mol
• Exact Mass: 509.10
• IUPAC Name: N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline
• SMILES: FC(F)C(F)(F)Oc1cccc(Oc2cccc(NCc3cccc(C(F)(F)C(F)(F)F)c3)c2)c1
• InChI: InChI=1S/C23H16F9NO2/c24-20(25)22(28,29)35-19-9-3-8-18(12-19)34-17-7-2-6-16(11-17)33-13-14-4-1-5-15(10-14)21(26,27)23(30,31)32/h1-12,20,33H,13H2
• InChIKey: ITIJWANRCUZUNR-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.37
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline?

The IUPAC name of N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline (CID 141062764) is N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline.

What is the SMILES notation for N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline?

The canonical SMILES for N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline is FC(F)C(F)(F)Oc1cccc(Oc2cccc(NCc3cccc(C(F)(F)C(F)(F)F)c3)c2)c1.

What is the InChIKey of N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline?

The InChIKey is ITIJWANRCUZUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F9NO2/c24-20(25)22(28,29)35-19-9-3-8-18(12-19)34-17-7-2-6-16(11-17)33-13-14-4-1-5-15(10-14)21(26,27)23(30,31)32/h1-12,20,33H,13H2.

What are the key properties of N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline?

N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline has a molecular weight of 509.37 g/mol, XLogP of 7.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline is sourced from PubChem (CID 141062764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).