ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate

C8H6Cl2F2N2O2 — CID 163409906

IUPACethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cnc(Cl)nc1Cl
InChIInChI=1S/C8H6Cl2F2N2O2/c1-2-16-6(15)8(11,12)4-3-13-7(10)14-5(4)9/h3H,2H2,1H3
InChIKeyAIJOAUVWBWPNNK-UHFFFAOYSA-N
MW271.05 g/mol
LogP2.44
Rot. Bonds3

About ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate

ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate (PubChem CID 163409906) has the molecular formula C8H6Cl2F2N2O2 and a molecular weight of 271.05 g/mol. Its IUPAC name is ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate
PubChem CID163409906
Molecular FormulaC8H6Cl2F2N2O2
Molecular Weight271.05 g/mol
Exact Mass269.98
IUPAC Nameethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cnc(Cl)nc1Cl
InChIInChI=1S/C8H6Cl2F2N2O2/c1-2-16-6(15)8(11,12)4-3-13-7(10)14-5(4)9/h3H,2H2,1H3
InChIKeyAIJOAUVWBWPNNK-UHFFFAOYSA-N
XLogP2.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.05
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate (CID 163409906) is ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cnc(Cl)nc1Cl.
What is the InChIKey of ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate?
The InChIKey is AIJOAUVWBWPNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2F2N2O2/c1-2-16-6(15)8(11,12)4-3-13-7(10)14-5(4)9/h3H,2H2,1H3.
What are the key properties of ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate?
ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate has a molecular weight of 271.05 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate is sourced from PubChem (CID 163409906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).