2-chloro-2,2-difluoroacetate;pyridin-1-ium

C7H6ClF2NO2 — CID 18513128

IUPAC2-chloro-2,2-difluoroacetate;pyridin-1-ium
SMILESO=C([O-])C(F)(F)Cl.c1cc[nH+]cc1
InChIInChI=1S/C5H5N.C2HClF2O2/c1-2-4-6-5-3-1;3-2(4,5)1(6)7/h1-5H;(H,6,7)
InChIKeyPBEZTKXIBADRIG-UHFFFAOYSA-N
MW209.58 g/mol
LogP0.07
Rot. Bonds1

About 2-chloro-2,2-difluoroacetate;pyridin-1-ium

2-chloro-2,2-difluoroacetate;pyridin-1-ium (PubChem CID 18513128) has the molecular formula C7H6ClF2NO2 and a molecular weight of 209.58 g/mol. Its IUPAC name is 2-chloro-2,2-difluoroacetate;pyridin-1-ium.

Molecular Properties

Compound Name2-chloro-2,2-difluoroacetate;pyridin-1-ium
PubChem CID18513128
Molecular FormulaC7H6ClF2NO2
Molecular Weight209.58 g/mol
Exact Mass209.01
IUPAC Name2-chloro-2,2-difluoroacetate;pyridin-1-ium
SMILESO=C([O-])C(F)(F)Cl.c1cc[nH+]cc1
InChIInChI=1S/C5H5N.C2HClF2O2/c1-2-4-6-5-3-1;3-2(4,5)1(6)7/h1-5H;(H,6,7)
InChIKeyPBEZTKXIBADRIG-UHFFFAOYSA-N
XLogP0.07
TPSA54.27 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.58
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

magnesium bis(2-chloro-2,2-difluoroacetate)
CID 87738116
potassium;pyridin-1-ium;acetate;hydroxide
CID 140686110
(3S)-3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoate
CID 7145731
pyridin-1-ium dibromide
CID 15469340
CID 87918969
CID 87918969
pyridin-1-ium;sulfuric acid;chloride
CID 174872617
pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride
CID 45048793
pyridin-1-ium;dibromide;hydrobromide
CID 23338098
pyridin-1-ium;chloride;iodide
CID 73169683
2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
1,2-dichloroprop-1-ene;pyridin-1-ium;iodide
CID 159738262
magnesium;2-chloro-2,2-difluoroacetic acid;hydride
CID 173148717

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,2-difluoroacetate;pyridin-1-ium?
The IUPAC name of 2-chloro-2,2-difluoroacetate;pyridin-1-ium (CID 18513128) is 2-chloro-2,2-difluoroacetate;pyridin-1-ium.
What is the SMILES notation for 2-chloro-2,2-difluoroacetate;pyridin-1-ium?
The canonical SMILES for 2-chloro-2,2-difluoroacetate;pyridin-1-ium is O=C([O-])C(F)(F)Cl.c1cc[nH+]cc1.
What is the InChIKey of 2-chloro-2,2-difluoroacetate;pyridin-1-ium?
The InChIKey is PBEZTKXIBADRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C2HClF2O2/c1-2-4-6-5-3-1;3-2(4,5)1(6)7/h1-5H;(H,6,7).
What are the key properties of 2-chloro-2,2-difluoroacetate;pyridin-1-ium?
2-chloro-2,2-difluoroacetate;pyridin-1-ium has a molecular weight of 209.58 g/mol, XLogP of 0.07, 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;pyridin-1-ium is sourced from PubChem (CID 18513128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).