2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate

C15H14F15NO3 — CID 91745349

About 2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate

2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate (PubChem CID 91745349) has the molecular formula C15H14F15NO3 and a molecular weight of 541.25 g/mol. Its IUPAC name is 2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
• PubChem CID: 91745349
• Molecular Formula: C15H14F15NO3
• Molecular Weight: 541.25 g/mol
• Exact Mass: 541.07
• IUPAC Name: 2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
• SMILES: CC(C)COC(=O)C(C)NC(=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/C15H14F15NO3/c1-5(2)4-34-7(32)6(3)31-8(33)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h5-6H,4H2,1-3H3,(H,31,33)
• InChIKey: ANQFQRSFUQHEFM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.25
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate?

The IUPAC name of 2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate (CID 91745349) is 2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate.

What is the SMILES notation for 2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate?

The canonical SMILES for 2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate is CC(C)COC(=O)C(C)NC(=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 2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate?

The InChIKey is ANQFQRSFUQHEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F15NO3/c1-5(2)4-34-7(32)6(3)31-8(33)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h5-6H,4H2,1-3H3,(H,31,33).

What are the key properties of 2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate?

2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate has a molecular weight of 541.25 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate is sourced from PubChem (CID 91745349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).