1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol

C22H18F13NO — CID 162348335

About 1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol

1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol (PubChem CID 162348335) has the molecular formula C22H18F13NO and a molecular weight of 559.37 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol.

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
• PubChem CID: 162348335
• Molecular Formula: C22H18F13NO
• Molecular Weight: 559.37 g/mol
• Exact Mass: 559.12
• IUPAC Name: 1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
• SMILES: CN(C)c1ccc(C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2)cc1
• InChI: InChI=1S/C22H18F13NO/c1-36(2)15-10-8-14(9-11-15)16(37,13-6-4-3-5-7-13)12-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h3-11,37H,12H2,1-2H3
• InChIKey: YNFAHQOFDBNRGE-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.37
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol?

The IUPAC name of 1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol (CID 162348335) is 1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol.

What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol?

The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol is CN(C)c1ccc(C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2)cc1.

What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol?

The InChIKey is YNFAHQOFDBNRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F13NO/c1-36(2)15-10-8-14(9-11-15)16(37,13-6-4-3-5-7-13)12-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h3-11,37H,12H2,1-2H3.

What are the key properties of 1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol?

1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol has a molecular weight of 559.37 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol is sourced from PubChem (CID 162348335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).