2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine

C24H44F2N2 — CID 155070653

About 2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine

2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine (PubChem CID 155070653) has the molecular formula C24H44F2N2 and a molecular weight of 398.63 g/mol. Its IUPAC name is 2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine
• PubChem CID: 155070653
• Molecular Formula: C24H44F2N2
• Molecular Weight: 398.63 g/mol
• Exact Mass: 398.35
• IUPAC Name: 2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine
• SMILES: C=C(CN(C)CCC)NCC1(C(C)C(C)CC(C)C(F)C(C)F)C=CC1(C)C
• InChI: InChI=1S/C24H44F2N2/c1-10-13-28(9)15-19(4)27-16-24(12-11-23(24,7)8)20(5)17(2)14-18(3)22(26)21(6)25/h11-12,17-18,20-22,27H,4,10,13-16H2,1-3,5-9H3
• InChIKey: NSBDXMMVIUKUST-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.63
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine?

The IUPAC name of 2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine (CID 155070653) is 2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine.

What is the SMILES notation for 2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine?

The canonical SMILES for 2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine is C=C(CN(C)CCC)NCC1(C(C)C(C)CC(C)C(F)C(C)F)C=CC1(C)C.

What is the InChIKey of 2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine?

The InChIKey is NSBDXMMVIUKUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44F2N2/c1-10-13-28(9)15-19(4)27-16-24(12-11-23(24,7)8)20(5)17(2)14-18(3)22(26)21(6)25/h11-12,17-18,20-22,27H,4,10,13-16H2,1-3,5-9H3.

What are the key properties of 2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine?

2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine has a molecular weight of 398.63 g/mol, XLogP of 6.01, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[1-(6,7-difluoro-3,5-dimethyloctan-2-yl)-4,4-dimethylcyclobut-2-en-1-yl]methyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine is sourced from PubChem (CID 155070653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).