2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid

C6H3ClF2N2O2 — CID 84722778

IUPAC2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1ncc(Cl)cn1
InChIInChI=1S/C6H3ClF2N2O2/c7-3-1-10-4(11-2-3)6(8,9)5(12)13/h1-2H,(H,12,13)
InChIKeyJELATZNEXWDMQE-UHFFFAOYSA-N
MW208.55 g/mol
LogP1.31
Rot. Bonds2

About 2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid

2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid (PubChem CID 84722778) has the molecular formula C6H3ClF2N2O2 and a molecular weight of 208.55 g/mol. Its IUPAC name is 2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid
PubChem CID84722778
Molecular FormulaC6H3ClF2N2O2
Molecular Weight208.55 g/mol
Exact Mass207.99
IUPAC Name2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1ncc(Cl)cn1
InChIInChI=1S/C6H3ClF2N2O2/c7-3-1-10-4(11-2-3)6(8,9)5(12)13/h1-2H,(H,12,13)
InChIKeyJELATZNEXWDMQE-UHFFFAOYSA-N
XLogP1.31
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.55
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid (CID 84722778) is 2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid is O=C(O)C(F)(F)c1ncc(Cl)cn1.
What is the InChIKey of 2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid?
The InChIKey is JELATZNEXWDMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF2N2O2/c7-3-1-10-4(11-2-3)6(8,9)5(12)13/h1-2H,(H,12,13).
What are the key properties of 2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid?
2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid has a molecular weight of 208.55 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloropyrimidin-2-yl)-2,2-difluoroacetic acid is sourced from PubChem (CID 84722778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).