(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate

C10H4BrF11O4 — CID 89396508

IUPAC(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate
SMILESO=C(CBr)OCC(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H4BrF11O4/c11-1-3(23)25-2-4(24)26-10(22)8(18,19)6(14,15)5(12,13)7(16,17)9(10,20)21/h1-2H2
InChIKeyDQASEGMPIZWIRB-UHFFFAOYSA-N
MW477.02 g/mol
LogP3.32
Rot. Bonds4

About (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate

(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate (PubChem CID 89396508) has the molecular formula C10H4BrF11O4 and a molecular weight of 477.02 g/mol. Its IUPAC name is (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate.

Molecular Properties

Compound Name(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate
PubChem CID89396508
Molecular FormulaC10H4BrF11O4
Molecular Weight477.02 g/mol
Exact Mass475.91
IUPAC Name(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate
SMILESO=C(CBr)OCC(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H4BrF11O4/c11-1-3(23)25-2-4(24)26-10(22)8(18,19)6(14,15)5(12,13)7(16,17)9(10,20)21/h1-2H2
InChIKeyDQASEGMPIZWIRB-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.02
LogP ≤ 53.32
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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Related Compounds

1,1,2,2,3,3,4,4,5,5,5-Undecafluoropentyl 2-(2-bromoacetyl)oxyacetate
CID 87180508
(1,2,2,3,3,4,4,5,5,6,6-Undecafluorocyclohexyl) 2-acetyloxyacetate
CID 123136380
(1,2,2,3,3,4,4,5,5-Nonafluorocyclopentyl) 2-(2-bromoacetyl)oxyacetate
CID 141243315
Cyclohexyl 2-(2-bromoacetyl)oxyacetate
CID 87180196

Frequently Asked Questions

What is the IUPAC name of (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate?
The IUPAC name of (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate (CID 89396508) is (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate.
What is the SMILES notation for (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate?
The canonical SMILES for (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate is O=C(CBr)OCC(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate?
The InChIKey is DQASEGMPIZWIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF11O4/c11-1-3(23)25-2-4(24)26-10(22)8(18,19)6(14,15)5(12,13)7(16,17)9(10,20)21/h1-2H2.
What are the key properties of (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate?
(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate has a molecular weight of 477.02 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 2-(2-bromoacetyl)oxyacetate is sourced from PubChem (CID 89396508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).