(2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate

C14H15F4NO3 — CID 121327582

About (2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate

(2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate (PubChem CID 121327582) has the molecular formula C14H15F4NO3 and a molecular weight of 321.27 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate
• PubChem CID: 121327582
• Molecular Formula: C14H15F4NO3
• Molecular Weight: 321.27 g/mol
• Exact Mass: 321.10
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate
• SMILES: CCCNC(=O)CCCC(=O)Oc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C14H15F4NO3/c1-2-6-19-10(20)4-3-5-11(21)22-14-12(17)8(15)7-9(16)13(14)18/h7H,2-6H2,1H3,(H,19,20)
• InChIKey: PVBIJCLLRHNKPP-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.27
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate (CID 121327582) is (2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate is CCCNC(=O)CCCC(=O)Oc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate?

The InChIKey is PVBIJCLLRHNKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO3/c1-2-6-19-10(20)4-3-5-11(21)22-14-12(17)8(15)7-9(16)13(14)18/h7H,2-6H2,1H3,(H,19,20).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate?

(2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate has a molecular weight of 321.27 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate is sourced from PubChem (CID 121327582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).