2,2-difluoro-2-pyrimidin-2-ylacetic acid

C6H4F2N2O2 — CID 84654803

IUPAC2,2-difluoro-2-pyrimidin-2-ylacetic acid
SMILESO=C(O)C(F)(F)c1ncccn1
InChIInChI=1S/C6H4F2N2O2/c7-6(8,5(11)12)4-9-2-1-3-10-4/h1-3H,(H,11,12)
InChIKeyLREYSYPLWSVRHI-UHFFFAOYSA-N
MW174.11 g/mol
LogP0.65
Rot. Bonds2

About 2,2-difluoro-2-pyrimidin-2-ylacetic acid

2,2-difluoro-2-pyrimidin-2-ylacetic acid (PubChem CID 84654803) has the molecular formula C6H4F2N2O2 and a molecular weight of 174.11 g/mol. Its IUPAC name is 2,2-difluoro-2-pyrimidin-2-ylacetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-pyrimidin-2-ylacetic acid
PubChem CID84654803
Molecular FormulaC6H4F2N2O2
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Name2,2-difluoro-2-pyrimidin-2-ylacetic acid
SMILESO=C(O)C(F)(F)c1ncccn1
InChIInChI=1S/C6H4F2N2O2/c7-6(8,5(11)12)4-9-2-1-3-10-4/h1-3H,(H,11,12)
InChIKeyLREYSYPLWSVRHI-UHFFFAOYSA-N
XLogP0.65
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrimidine-2-carboxylic acid
CID 12626245
3-[(Pyrimidin-2-yl)amino]propanoic acid
CID 10511282
2-Pyrimidineacetic Acid
CID 12367098
2-Pyrimidineacetic acid ethyl ester
CID 12367105
3-(Pyrimidin-2-yl)propanoic acid
CID 5152885
Methyl 2-(pyrimidin-2-yl)acetate
CID 12420762
2-(Difluoromethyl)pyrimidine-5-carboxylic acid
CID 53417026
5-Chloro-2-pyrimidineacetic acid
CID 55262495
2-Pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid
CID 162657343
2-(4-Aminopyrimidin-2-yl)acetic acid
CID 70518030
Trifluoromethyl pyrimidine carboxylate
CID 144376397
Ethyl alpha,alpha-difluoro-2-pyrimidineacetate
CID 10774458

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-pyrimidin-2-ylacetic acid?
The IUPAC name of 2,2-difluoro-2-pyrimidin-2-ylacetic acid (CID 84654803) is 2,2-difluoro-2-pyrimidin-2-ylacetic acid.
What is the SMILES notation for 2,2-difluoro-2-pyrimidin-2-ylacetic acid?
The canonical SMILES for 2,2-difluoro-2-pyrimidin-2-ylacetic acid is O=C(O)C(F)(F)c1ncccn1.
What is the InChIKey of 2,2-difluoro-2-pyrimidin-2-ylacetic acid?
The InChIKey is LREYSYPLWSVRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2O2/c7-6(8,5(11)12)4-9-2-1-3-10-4/h1-3H,(H,11,12).
What are the key properties of 2,2-difluoro-2-pyrimidin-2-ylacetic acid?
2,2-difluoro-2-pyrimidin-2-ylacetic acid has a molecular weight of 174.11 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-pyrimidin-2-ylacetic acid is sourced from PubChem (CID 84654803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).