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

C9H4BrF9O4 — CID 141243315

IUPAC(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate
SMILESO=C(CBr)OCC(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H4BrF9O4/c10-1-3(20)22-2-4(21)23-9(19)7(15,16)5(11,12)6(13,14)8(9,17)18/h1-2H2
InChIKeyGONDRHXUOYUINO-UHFFFAOYSA-N
MW427.01 g/mol
LogP2.69
Rot. Bonds4

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

(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate (PubChem CID 141243315) has the molecular formula C9H4BrF9O4 and a molecular weight of 427.01 g/mol. Its IUPAC name is (1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate.

Molecular Properties

Compound Name(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate
PubChem CID141243315
Molecular FormulaC9H4BrF9O4
Molecular Weight427.01 g/mol
Exact Mass425.91
IUPAC Name(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate
SMILESO=C(CBr)OCC(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H4BrF9O4/c10-1-3(20)22-2-4(21)23-9(19)7(15,16)5(11,12)6(13,14)8(9,17)18/h1-2H2
InChIKeyGONDRHXUOYUINO-UHFFFAOYSA-N
XLogP2.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.01
LogP ≤ 52.69
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 (1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate?
The IUPAC name of (1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate (CID 141243315) is (1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate.
What is the SMILES notation for (1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate?
The canonical SMILES for (1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate is O=C(CBr)OCC(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of (1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate?
The InChIKey is GONDRHXUOYUINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF9O4/c10-1-3(20)22-2-4(21)23-9(19)7(15,16)5(11,12)6(13,14)8(9,17)18/h1-2H2.
What are the key properties of (1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate?
(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate has a molecular weight of 427.01 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate is sourced from PubChem (CID 141243315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).