N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide

C19H35F3N3O6P — CID 126621978

About N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide

N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 126621978) has the molecular formula C19H35F3N3O6P and a molecular weight of 489.47 g/mol. Its IUPAC name is N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 126621978
• Molecular Formula: C19H35F3N3O6P
• Molecular Weight: 489.47 g/mol
• Exact Mass: 489.22
• IUPAC Name: N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide
• SMILES: CCOCCOCCOCC(NC(=O)C(F)(F)F)OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C19H35F3N3O6P/c1-6-27-10-11-28-12-13-29-14-17(24-18(26)19(20,21)22)31-32(30-9-7-8-23)25(15(2)3)16(4)5/h15-17H,6-7,9-14H2,1-5H3,(H,24,26)
• InChIKey: BVLKVKXGSSPYMG-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 102.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.47
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide (CID 126621978) is N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide is CCOCCOCCOCC(NC(=O)C(F)(F)F)OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide?

The InChIKey is BVLKVKXGSSPYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3N3O6P/c1-6-27-10-11-28-12-13-29-14-17(24-18(26)19(20,21)22)31-32(30-9-7-8-23)25(15(2)3)16(4)5/h15-17H,6-7,9-14H2,1-5H3,(H,24,26).

What are the key properties of N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide?

N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 489.47 g/mol, XLogP of 3.35, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 126621978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).