(2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide

C15H5F18NO3 — CID 163045888

About (2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide

(2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide (PubChem CID 163045888) has the molecular formula C15H5F18NO3 and a molecular weight of 589.17 g/mol. Its IUPAC name is (2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide.

Molecular Properties

• Compound Name: (2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide
• PubChem CID: 163045888
• Molecular Formula: C15H5F18NO3
• Molecular Weight: 589.17 g/mol
• Exact Mass: 589.00
• IUPAC Name: (2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide
• SMILES: O=C(Nc1ccccc1F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H5F18NO3/c16-5-3-1-2-4-6(5)34-7(35)8(17,11(21,22)23)36-15(32,33)10(20,13(27,28)29)37-14(30,31)9(18,19)12(24,25)26/h1-4H,(H,34,35)/t8-,10-/m1/s1
• InChIKey: TWPSWNLVAUPOLK-PSASIEDQSA-N
• XLogP: 6.64
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.17
LogP ≤ 5	6.64
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 (2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide?

The IUPAC name of (2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide (CID 163045888) is (2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide.

What is the SMILES notation for (2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide?

The canonical SMILES for (2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide is O=C(Nc1ccccc1F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide?

The InChIKey is TWPSWNLVAUPOLK-PSASIEDQSA-N. The full InChI is InChI=1S/C15H5F18NO3/c16-5-3-1-2-4-6(5)34-7(35)8(17,11(21,22)23)36-15(32,33)10(20,13(27,28)29)37-14(30,31)9(18,19)12(24,25)26/h1-4H,(H,34,35)/t8-,10-/m1/s1.

What are the key properties of (2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide?

(2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide has a molecular weight of 589.17 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide is sourced from PubChem (CID 163045888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).