2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline

C33H32F6N2 — CID 139627417

About 2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline

2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline (PubChem CID 139627417) has the molecular formula C33H32F6N2 and a molecular weight of 570.62 g/mol. Its IUPAC name is 2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline
• PubChem CID: 139627417
• Molecular Formula: C33H32F6N2
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.25
• IUPAC Name: 2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline
• SMILES: Cc1cc(C(c2cc(C)c(Cc3ccccc3N)c(C)c2)(C(F)(F)F)C(F)(F)F)cc(C)c1Cc1ccccc1N
• InChI: InChI=1S/C33H32F6N2/c1-19-13-25(14-20(2)27(19)17-23-9-5-7-11-29(23)40)31(32(34,35)36,33(37,38)39)26-15-21(3)28(22(4)16-26)18-24-10-6-8-12-30(24)41/h5-16H,17-18,40-41H2,1-4H3
• InChIKey: JBMYQVVNKCNPAX-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline?

The IUPAC name of 2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline (CID 139627417) is 2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline.

What is the SMILES notation for 2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline?

The canonical SMILES for 2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline is Cc1cc(C(c2cc(C)c(Cc3ccccc3N)c(C)c2)(C(F)(F)F)C(F)(F)F)cc(C)c1Cc1ccccc1N.

What is the InChIKey of 2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline?

The InChIKey is JBMYQVVNKCNPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F6N2/c1-19-13-25(14-20(2)27(19)17-23-9-5-7-11-29(23)40)31(32(34,35)36,33(37,38)39)26-15-21(3)28(22(4)16-26)18-24-10-6-8-12-30(24)41/h5-16H,17-18,40-41H2,1-4H3.

What are the key properties of 2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline?

2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline has a molecular weight of 570.62 g/mol, XLogP of 8.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline is sourced from PubChem (CID 139627417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).