2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(3-methylsulfanylphenyl)propanamide

C16H8F17NO3S — CID 3119877

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

2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(3-methylsulfanylphenyl)propanamide (PubChem CID 3119877) has the molecular formula C16H8F17NO3S and a molecular weight of 617.28 g/mol. Its IUPAC name is 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(3-methylsulfanylphenyl)propanamide.

Molecular Properties

• Compound Name: 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(3-methylsulfanylphenyl)propanamide
• PubChem CID: 3119877
• Molecular Formula: C16H8F17NO3S
• Molecular Weight: 617.28 g/mol
• Exact Mass: 617.00
• IUPAC Name: 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(3-methylsulfanylphenyl)propanamide
• SMILES: CSc1cccc(NC(=O)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)c1
• InChI: InChI=1S/C16H8F17NO3S/c1-38-7-4-2-3-6(5-7)34-8(35)9(17,12(21,22)23)36-16(32,33)11(20,14(27,28)29)37-15(30,31)10(18,19)13(24,25)26/h2-5H,1H3,(H,34,35)
• InChIKey: BDBKWMAPSFGRDO-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.28
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(3-methylsulfanylphenyl)propanamide?

The IUPAC name of 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(3-methylsulfanylphenyl)propanamide (CID 3119877) is 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(3-methylsulfanylphenyl)propanamide.

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

The canonical SMILES for 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(3-methylsulfanylphenyl)propanamide is CSc1cccc(NC(=O)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)c1.

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

The InChIKey is BDBKWMAPSFGRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F17NO3S/c1-38-7-4-2-3-6(5-7)34-8(35)9(17,12(21,22)23)36-16(32,33)11(20,14(27,28)29)37-15(30,31)10(18,19)13(24,25)26/h2-5H,1H3,(H,34,35).

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

2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(3-methylsulfanylphenyl)propanamide has a molecular weight of 617.28 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(3-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 3119877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).