N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide

C12H4F22N2O — CID 162538905

About N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide

N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide (PubChem CID 162538905) has the molecular formula C12H4F22N2O and a molecular weight of 610.13 g/mol. Its IUPAC name is N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide.

Molecular Properties

• Compound Name: N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide
• PubChem CID: 162538905
• Molecular Formula: C12H4F22N2O
• Molecular Weight: 610.13 g/mol
• Exact Mass: 610.00
• IUPAC Name: N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide
• SMILES: CNC(F)(F)C(F)(F)C(F)(F)N(F)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C12H4F22N2O/c1-35-11(30,31)9(25,26)12(32,33)36(34)2(37)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)10(27,28)29/h35H,1H3
• InChIKey: PJGAAKVPZZMBLR-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.13
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide?

The IUPAC name of N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide (CID 162538905) is N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide.

What is the SMILES notation for N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide?

The canonical SMILES for N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide is CNC(F)(F)C(F)(F)C(F)(F)N(F)C(=O)C(F)(F)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,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide?

The InChIKey is PJGAAKVPZZMBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F22N2O/c1-35-11(30,31)9(25,26)12(32,33)36(34)2(37)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)10(27,28)29/h35H,1H3.

What are the key properties of N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide?

N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide has a molecular weight of 610.13 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide is sourced from PubChem (CID 162538905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).