[3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate

C13H8Cl2F4O5 — CID 528911

IUPAC[3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2OC(C(F)(F)Cl)(C(F)(F)Cl)OC2=O)c1
InChIInChI=1S/C13H8Cl2F4O5/c1-6(20)22-8-4-2-3-7(5-8)9-10(21)24-11(23-9,12(14,16)17)13(15,18)19/h2-5,9H,1H3
InChIKeyNFIKAKAFHSSFLW-UHFFFAOYSA-N
MW391.10 g/mol
LogP3.59
Rot. Bonds4

About [3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate

[3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate (PubChem CID 528911) has the molecular formula C13H8Cl2F4O5 and a molecular weight of 391.10 g/mol. Its IUPAC name is [3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate
PubChem CID528911
Molecular FormulaC13H8Cl2F4O5
Molecular Weight391.10 g/mol
Exact Mass389.97
IUPAC Name[3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2OC(C(F)(F)Cl)(C(F)(F)Cl)OC2=O)c1
InChIInChI=1S/C13H8Cl2F4O5/c1-6(20)22-8-4-2-3-7(5-8)9-10(21)24-11(23-9,12(14,16)17)13(15,18)19/h2-5,9H,1H3
InChIKeyNFIKAKAFHSSFLW-UHFFFAOYSA-N
XLogP3.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
The IUPAC name of [3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate (CID 528911) is [3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate.
What is the SMILES notation for [3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
The canonical SMILES for [3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate is CC(=O)Oc1cccc(C2OC(C(F)(F)Cl)(C(F)(F)Cl)OC2=O)c1.
What is the InChIKey of [3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
The InChIKey is NFIKAKAFHSSFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F4O5/c1-6(20)22-8-4-2-3-7(5-8)9-10(21)24-11(23-9,12(14,16)17)13(15,18)19/h2-5,9H,1H3.
What are the key properties of [3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
[3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate has a molecular weight of 391.10 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate is sourced from PubChem (CID 528911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).