2-chloro-2,2-difluoroacetate

C2ClF2O2- — CID 3763046

IUPAC2-chloro-2,2-difluoroacetate
SMILESO=C([O-])C(F)(F)Cl
InChIInChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1
InChIKeyOAWAZQITIZDJRB-UHFFFAOYSA-M
MW129.47 g/mol
LogP-0.43
Rot. Bonds1

About 2-chloro-2,2-difluoroacetate

2-chloro-2,2-difluoroacetate (PubChem CID 3763046) has the molecular formula C2ClF2O2- and a molecular weight of 129.47 g/mol. Its IUPAC name is 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Name2-chloro-2,2-difluoroacetate
PubChem CID3763046
Molecular FormulaC2ClF2O2-
Molecular Weight129.47 g/mol
Exact Mass128.96
IUPAC Name2-chloro-2,2-difluoroacetate
SMILESO=C([O-])C(F)(F)Cl
InChIInChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1
InChIKeyOAWAZQITIZDJRB-UHFFFAOYSA-M
XLogP-0.43
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.47
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-2,2-difluoroacetate?
The IUPAC name of 2-chloro-2,2-difluoroacetate (CID 3763046) is 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for 2-chloro-2,2-difluoroacetate?
The canonical SMILES for 2-chloro-2,2-difluoroacetate is O=C([O-])C(F)(F)Cl.
What is the InChIKey of 2-chloro-2,2-difluoroacetate?
The InChIKey is OAWAZQITIZDJRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1.
What are the key properties of 2-chloro-2,2-difluoroacetate?
2-chloro-2,2-difluoroacetate has a molecular weight of 129.47 g/mol, XLogP of -0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 3763046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).