1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol

C19H18F15NO — CID 156765433

About 1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol

1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol (PubChem CID 156765433) has the molecular formula C19H18F15NO and a molecular weight of 561.33 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol.

Molecular Properties

• Compound Name: 1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol
• PubChem CID: 156765433
• Molecular Formula: C19H18F15NO
• Molecular Weight: 561.33 g/mol
• Exact Mass: 561.11
• IUPAC Name: 1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol
• SMILES: CCN(CC)c1ccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C19H18F15NO/c1-3-35(4-2)11-7-5-10(6-8-11)12(36)9-13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h5-8,12,36H,3-4,9H2,1-2H3
• InChIKey: KEHNIQQKYPWJKF-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.33
LogP ≤ 5	7.33
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': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol?

The IUPAC name of 1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol (CID 156765433) is 1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol.

What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol?

The canonical SMILES for 1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol is CCN(CC)c1ccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of 1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol?

The InChIKey is KEHNIQQKYPWJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F15NO/c1-3-35(4-2)11-7-5-10(6-8-11)12(36)9-13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h5-8,12,36H,3-4,9H2,1-2H3.

What are the key properties of 1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol?

1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol has a molecular weight of 561.33 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol is sourced from PubChem (CID 156765433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).