N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

C14H17F13N2O3 — CID 163324662

About N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (PubChem CID 163324662) has the molecular formula C14H17F13N2O3 and a molecular weight of 508.28 g/mol. Its IUPAC name is N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide.

Molecular Properties

• Compound Name: N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
• PubChem CID: 163324662
• Molecular Formula: C14H17F13N2O3
• Molecular Weight: 508.28 g/mol
• Exact Mass: 508.10
• IUPAC Name: N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
• SMILES: O=C(NCCCN(CCO)CCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H17F13N2O3/c15-9(16,8(32)28-2-1-3-29(4-6-30)5-7-31)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h30-31H,1-7H2,(H,28,32)
• InChIKey: CREZXBAHQCHCIA-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.28
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?

The IUPAC name of N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (CID 163324662) is N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide.

What is the SMILES notation for N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?

The canonical SMILES for N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is O=C(NCCCN(CCO)CCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?

The InChIKey is CREZXBAHQCHCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F13N2O3/c15-9(16,8(32)28-2-1-3-29(4-6-30)5-7-31)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h30-31H,1-7H2,(H,28,32).

What are the key properties of N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?

N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide has a molecular weight of 508.28 g/mol, XLogP of 2.52, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is sourced from PubChem (CID 163324662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).