1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate

C9H4BrF11O4 — CID 87180508

IUPAC1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate
SMILESO=C(CBr)OCC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4BrF11O4/c10-1-3(22)24-2-4(23)25-9(20,21)7(15,16)5(11,12)6(13,14)8(17,18)19/h1-2H2
InChIKeyNODJLDTXPYIWGL-UHFFFAOYSA-N
MW465.01 g/mol
LogP3.53
Rot. Bonds7

About 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate

1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate (PubChem CID 87180508) has the molecular formula C9H4BrF11O4 and a molecular weight of 465.01 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate
PubChem CID87180508
Molecular FormulaC9H4BrF11O4
Molecular Weight465.01 g/mol
Exact Mass463.91
IUPAC Name1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate
SMILESO=C(CBr)OCC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4BrF11O4/c10-1-3(22)24-2-4(23)25-9(20,21)7(15,16)5(11,12)6(13,14)8(17,18)19/h1-2H2
InChIKeyNODJLDTXPYIWGL-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.01
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate (CID 87180508) is 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate is O=C(CBr)OCC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate?
The InChIKey is NODJLDTXPYIWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF11O4/c10-1-3(22)24-2-4(23)25-9(20,21)7(15,16)5(11,12)6(13,14)8(17,18)19/h1-2H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate?
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate has a molecular weight of 465.01 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl 2-(2-bromoacetyl)oxyacetate is sourced from PubChem (CID 87180508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).