acetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate

C9H9F7O5 — CID 59104631

IUPACacetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate
SMILESCC(=O)OC(=O)CCOC(F)(F)C(F)(F)COC(F)(F)F
InChIInChI=1S/C9H9F7O5/c1-5(17)21-6(18)2-3-19-8(12,13)7(10,11)4-20-9(14,15)16/h2-4H2,1H3
InChIKeyAINFEMMBLIIARJ-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.25
Rot. Bonds7

About acetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate

acetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate (PubChem CID 59104631) has the molecular formula C9H9F7O5 and a molecular weight of 330.15 g/mol. Its IUPAC name is acetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate.

Molecular Properties

Compound Nameacetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate
PubChem CID59104631
Molecular FormulaC9H9F7O5
Molecular Weight330.15 g/mol
Exact Mass330.03
IUPAC Nameacetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate
SMILESCC(=O)OC(=O)CCOC(F)(F)C(F)(F)COC(F)(F)F
InChIInChI=1S/C9H9F7O5/c1-5(17)21-6(18)2-3-19-8(12,13)7(10,11)4-20-9(14,15)16/h2-4H2,1H3
InChIKeyAINFEMMBLIIARJ-UHFFFAOYSA-N
XLogP2.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate?
The IUPAC name of acetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate (CID 59104631) is acetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate.
What is the SMILES notation for acetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate?
The canonical SMILES for acetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate is CC(=O)OC(=O)CCOC(F)(F)C(F)(F)COC(F)(F)F.
What is the InChIKey of acetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate?
The InChIKey is AINFEMMBLIIARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7O5/c1-5(17)21-6(18)2-3-19-8(12,13)7(10,11)4-20-9(14,15)16/h2-4H2,1H3.
What are the key properties of acetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate?
acetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate has a molecular weight of 330.15 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propoxy]propanoate is sourced from PubChem (CID 59104631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).