[3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C11H13ClF6O5 — CID 88566362

IUPAC[3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCC(C)(COC(=O)CCl)COC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H13ClF6O5/c1-8(2,4-22-6(19)3-12)5-23-7(20)9(21,10(13,14)15)11(16,17)18/h21H,3-5H2,1-2H3
InChIKeyPLGGTBNNKDJOEL-UHFFFAOYSA-N
MW374.66 g/mol
LogP2.19
Rot. Bonds6

About [3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

[3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 88566362) has the molecular formula C11H13ClF6O5 and a molecular weight of 374.66 g/mol. Its IUPAC name is [3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name[3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID88566362
Molecular FormulaC11H13ClF6O5
Molecular Weight374.66 g/mol
Exact Mass374.04
IUPAC Name[3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCC(C)(COC(=O)CCl)COC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H13ClF6O5/c1-8(2,4-22-6(19)3-12)5-23-7(20)9(21,10(13,14)15)11(16,17)18/h21H,3-5H2,1-2H3
InChIKeyPLGGTBNNKDJOEL-UHFFFAOYSA-N
XLogP2.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of [3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 88566362) is [3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for [3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for [3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is CC(C)(COC(=O)CCl)COC(=O)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is PLGGTBNNKDJOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF6O5/c1-8(2,4-22-6(19)3-12)5-23-7(20)9(21,10(13,14)15)11(16,17)18/h21H,3-5H2,1-2H3.
What are the key properties of [3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
[3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 374.66 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroacetyl)oxy-2,2-dimethylpropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 88566362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).