2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline

C25H21F16N — CID 141039606

About 2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline

2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline (PubChem CID 141039606) has the molecular formula C25H21F16N and a molecular weight of 639.42 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline.

Molecular Properties

• Compound Name: 2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline
• PubChem CID: 141039606
• Molecular Formula: C25H21F16N
• Molecular Weight: 639.42 g/mol
• Exact Mass: 639.14
• IUPAC Name: 2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline
• SMILES: FCCCCN(c1c(F)c(F)c(F)c(F)c1-c1c(F)c(F)c(F)c(F)c1F)C(F)(F)C(F)CCCCCCC(F)(F)F
• InChI: InChI=1S/C25H21F16N/c26-9-5-6-10-42(25(40,41)11(27)7-3-1-2-4-8-24(37,38)39)23-13(16(30)19(33)21(35)22(23)36)12-14(28)17(31)20(34)18(32)15(12)29/h11H,1-10H2
• InChIKey: ORGBHJWRPWERRW-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.42
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline?

The IUPAC name of 2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline (CID 141039606) is 2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline.

What is the SMILES notation for 2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline?

The canonical SMILES for 2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline is FCCCCN(c1c(F)c(F)c(F)c(F)c1-c1c(F)c(F)c(F)c(F)c1F)C(F)(F)C(F)CCCCCCC(F)(F)F.

What is the InChIKey of 2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline?

The InChIKey is ORGBHJWRPWERRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F16N/c26-9-5-6-10-42(25(40,41)11(27)7-3-1-2-4-8-24(37,38)39)23-13(16(30)19(33)21(35)22(23)36)12-14(28)17(31)20(34)18(32)15(12)29/h11H,1-10H2.

What are the key properties of 2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline?

2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline has a molecular weight of 639.42 g/mol, XLogP of 10.00, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrafluoro-N-(4-fluorobutyl)-N-(1,1,2,9,9,9-hexafluorononyl)-6-(2,3,4,5,6-pentafluorophenyl)aniline is sourced from PubChem (CID 141039606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).