3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine

C23H19F9N4 — CID 102111943

About 3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine

3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine (PubChem CID 102111943) has the molecular formula C23H19F9N4 and a molecular weight of 522.42 g/mol. Its IUPAC name is 3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine.

Molecular Properties

• Compound Name: 3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine
• PubChem CID: 102111943
• Molecular Formula: C23H19F9N4
• Molecular Weight: 522.42 g/mol
• Exact Mass: 522.15
• IUPAC Name: 3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine
• SMILES: CN(C)c1c(F)c(F)c(F)c(F)c1NCC(C)(CNc1c(F)c(F)c(F)c(F)c1F)c1ccccn1
• InChI: InChI=1S/C23H19F9N4/c1-23(10-6-4-5-7-33-10,8-34-20-16(29)12(25)11(24)13(26)17(20)30)9-35-21-18(31)14(27)15(28)19(32)22(21)36(2)3/h4-7,34-35H,8-9H2,1-3H3
• InChIKey: FJFZTMFDMOKNAW-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 40.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.42
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine?

The IUPAC name of 3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine (CID 102111943) is 3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine.

What is the SMILES notation for 3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine?

The canonical SMILES for 3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine is CN(C)c1c(F)c(F)c(F)c(F)c1NCC(C)(CNc1c(F)c(F)c(F)c(F)c1F)c1ccccn1.

What is the InChIKey of 3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine?

The InChIKey is FJFZTMFDMOKNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F9N4/c1-23(10-6-4-5-7-33-10,8-34-20-16(29)12(25)11(24)13(26)17(20)30)9-35-21-18(31)14(27)15(28)19(32)22(21)36(2)3/h4-7,34-35H,8-9H2,1-3H3.

What are the key properties of 3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine?

3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine has a molecular weight of 522.42 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5,6-tetrafluoro-2-N,2-N-dimethyl-1-N-[2-methyl-3-(2,3,4,5,6-pentafluoroanilino)-2-pyridin-2-ylpropyl]benzene-1,2-diamine is sourced from PubChem (CID 102111943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).