2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline

C20H20F5N3O — CID 9466416

About 2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline

2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline (PubChem CID 9466416) has the molecular formula C20H20F5N3O and a molecular weight of 413.39 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline
• PubChem CID: 9466416
• Molecular Formula: C20H20F5N3O
• Molecular Weight: 413.39 g/mol
• Exact Mass: 413.15
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline
• SMILES: COc1ccc(/C(C)=N\Nc2c(F)c(F)c(F)c(F)c2F)cc1CN1CCCC1
• InChI: InChI=1S/C20H20F5N3O/c1-11(26-27-20-18(24)16(22)15(21)17(23)19(20)25)12-5-6-14(29-2)13(9-12)10-28-7-3-4-8-28/h5-6,9,27H,3-4,7-8,10H2,1-2H3/b26-11-
• InChIKey: WMHGVQWQPZHWGJ-RAWMCFOBSA-N
• XLogP: 4.82
• TPSA: 36.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.39
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline (CID 9466416) is 2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline.

What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline?

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline is COc1ccc(/C(C)=N\Nc2c(F)c(F)c(F)c(F)c2F)cc1CN1CCCC1.

What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline?

The InChIKey is WMHGVQWQPZHWGJ-RAWMCFOBSA-N. The full InChI is InChI=1S/C20H20F5N3O/c1-11(26-27-20-18(24)16(22)15(21)17(23)19(20)25)12-5-6-14(29-2)13(9-12)10-28-7-3-4-8-28/h5-6,9,27H,3-4,7-8,10H2,1-2H3/b26-11-.

What are the key properties of 2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline?

2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline has a molecular weight of 413.39 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline is sourced from PubChem (CID 9466416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).