4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline

C30H28F20N2 — CID 172550407

About 4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline

4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline (PubChem CID 172550407) has the molecular formula C30H28F20N2 and a molecular weight of 796.53 g/mol. Its IUPAC name is 4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline.

Molecular Properties

• Compound Name: 4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline
• PubChem CID: 172550407
• Molecular Formula: C30H28F20N2
• Molecular Weight: 796.53 g/mol
• Exact Mass: 796.19
• IUPAC Name: 4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline
• SMILES: CCCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(C)c(N)c(CCC)c2)cc(C)c1N
• InChI: InChI=1S/C30H28F20N2/c1-5-7-15-11-17(9-13(3)19(15)51)21(31,32)23(35,36)25(39,40)27(43,44)29(47,48)30(49,50)28(45,46)26(41,42)24(37,38)22(33,34)18-10-14(4)20(52)16(12-18)8-6-2/h9-12H,5-8,51-52H2,1-4H3
• InChIKey: SNSXDLRHFOXSCI-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.53
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline?

The IUPAC name of 4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline (CID 172550407) is 4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline.

What is the SMILES notation for 4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline?

The canonical SMILES for 4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline is CCCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(C)c(N)c(CCC)c2)cc(C)c1N.

What is the InChIKey of 4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline?

The InChIKey is SNSXDLRHFOXSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F20N2/c1-5-7-15-11-17(9-13(3)19(15)51)21(31,32)23(35,36)25(39,40)27(43,44)29(47,48)30(49,50)28(45,46)26(41,42)24(37,38)22(33,34)18-10-14(4)20(52)16(12-18)8-6-2/h9-12H,5-8,51-52H2,1-4H3.

What are the key properties of 4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline?

4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline has a molecular weight of 796.53 g/mol, XLogP of 11.34, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline is sourced from PubChem (CID 172550407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).