2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate

C9H13ClF2O4 — CID 91692025

IUPAC2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate
SMILESCC1(C)OCC(CCOC(=O)C(F)(F)Cl)O1
InChIInChI=1S/C9H13ClF2O4/c1-8(2)15-5-6(16-8)3-4-14-7(13)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyKCPIJFSNJRKXHR-UHFFFAOYSA-N
MW258.65 g/mol
LogP1.90
Rot. Bonds4

About 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate

2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate (PubChem CID 91692025) has the molecular formula C9H13ClF2O4 and a molecular weight of 258.65 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate
PubChem CID91692025
Molecular FormulaC9H13ClF2O4
Molecular Weight258.65 g/mol
Exact Mass258.05
IUPAC Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate
SMILESCC1(C)OCC(CCOC(=O)C(F)(F)Cl)O1
InChIInChI=1S/C9H13ClF2O4/c1-8(2)15-5-6(16-8)3-4-14-7(13)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyKCPIJFSNJRKXHR-UHFFFAOYSA-N
XLogP1.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate (CID 91692025) is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate is CC1(C)OCC(CCOC(=O)C(F)(F)Cl)O1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate?
The InChIKey is KCPIJFSNJRKXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF2O4/c1-8(2)15-5-6(16-8)3-4-14-7(13)9(10,11)12/h6H,3-5H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate?
2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate has a molecular weight of 258.65 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 91692025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).