3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

C11H11F11O3 — CID 163073084

About 3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 163073084) has the molecular formula C11H11F11O3 and a molecular weight of 400.18 g/mol. Its IUPAC name is 3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

• Compound Name: 3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
• PubChem CID: 163073084
• Molecular Formula: C11H11F11O3
• Molecular Weight: 400.18 g/mol
• Exact Mass: 400.05
• IUPAC Name: 3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
• SMILES: CC(C)CCOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H11F11O3/c1-5(2)3-4-24-6(23)7(12,9(15,16)17)25-11(21,22)8(13,14)10(18,19)20/h5H,3-4H2,1-2H3/t7-/m1/s1
• InChIKey: AXCQVYBSRFQQRB-SSDOTTSWSA-N
• XLogP: 4.61
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.18
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
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 3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The IUPAC name of 3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 163073084) is 3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

What is the SMILES notation for 3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The canonical SMILES for 3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is CC(C)CCOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The InChIKey is AXCQVYBSRFQQRB-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H11F11O3/c1-5(2)3-4-24-6(23)7(12,9(15,16)17)25-11(21,22)8(13,14)10(18,19)20/h5H,3-4H2,1-2H3/t7-/m1/s1.

What are the key properties of 3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate has a molecular weight of 400.18 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 163073084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).