N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine

C27H52F5NO — CID 59383801

About N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine

N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine (PubChem CID 59383801) has the molecular formula C27H52F5NO and a molecular weight of 501.71 g/mol. Its IUPAC name is N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine.

Molecular Properties

• Compound Name: N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine
• PubChem CID: 59383801
• Molecular Formula: C27H52F5NO
• Molecular Weight: 501.71 g/mol
• Exact Mass: 501.40
• IUPAC Name: N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine
• SMILES: CCCCCCCCCCCN(CCCCCCCCCCC)CCOCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C27H52F5NO/c1-3-5-7-9-11-13-15-17-19-21-33(22-20-18-16-14-12-10-8-6-4-2)23-24-34-25-26(28,29)27(30,31)32/h3-25H2,1-2H3
• InChIKey: VHKRRAPZEXOJTA-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 25
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.71
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine?

The IUPAC name of N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine (CID 59383801) is N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine.

What is the SMILES notation for N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine?

The canonical SMILES for N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine is CCCCCCCCCCCN(CCCCCCCCCCC)CCOCC(F)(F)C(F)(F)F.

What is the InChIKey of N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine?

The InChIKey is VHKRRAPZEXOJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52F5NO/c1-3-5-7-9-11-13-15-17-19-21-33(22-20-18-16-14-12-10-8-6-4-2)23-24-34-25-26(28,29)27(30,31)32/h3-25H2,1-2H3.

What are the key properties of N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine?

N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine has a molecular weight of 501.71 g/mol, XLogP of 9.56, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-undecylundecan-1-amine is sourced from PubChem (CID 59383801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).