2,2-difluoro-2-pyrimidin-4-ylacetic acid

C6H4F2N2O2 — CID 84654802

IUPAC2,2-difluoro-2-pyrimidin-4-ylacetic acid
SMILESO=C(O)C(F)(F)c1ccncn1
InChIInChI=1S/C6H4F2N2O2/c7-6(8,5(11)12)4-1-2-9-3-10-4/h1-3H,(H,11,12)
InChIKeyVTMOUKZXLLJWOV-UHFFFAOYSA-N
MW174.11 g/mol
LogP0.65
Rot. Bonds2

About 2,2-difluoro-2-pyrimidin-4-ylacetic acid

2,2-difluoro-2-pyrimidin-4-ylacetic acid (PubChem CID 84654802) has the molecular formula C6H4F2N2O2 and a molecular weight of 174.11 g/mol. Its IUPAC name is 2,2-difluoro-2-pyrimidin-4-ylacetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-pyrimidin-4-ylacetic acid
PubChem CID84654802
Molecular FormulaC6H4F2N2O2
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Name2,2-difluoro-2-pyrimidin-4-ylacetic acid
SMILESO=C(O)C(F)(F)c1ccncn1
InChIInChI=1S/C6H4F2N2O2/c7-6(8,5(11)12)4-1-2-9-3-10-4/h1-3H,(H,11,12)
InChIKeyVTMOUKZXLLJWOV-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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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-pyrimidin-4-ylacetic acid?
The IUPAC name of 2,2-difluoro-2-pyrimidin-4-ylacetic acid (CID 84654802) is 2,2-difluoro-2-pyrimidin-4-ylacetic acid.
What is the SMILES notation for 2,2-difluoro-2-pyrimidin-4-ylacetic acid?
The canonical SMILES for 2,2-difluoro-2-pyrimidin-4-ylacetic acid is O=C(O)C(F)(F)c1ccncn1.
What is the InChIKey of 2,2-difluoro-2-pyrimidin-4-ylacetic acid?
The InChIKey is VTMOUKZXLLJWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2O2/c7-6(8,5(11)12)4-1-2-9-3-10-4/h1-3H,(H,11,12).
What are the key properties of 2,2-difluoro-2-pyrimidin-4-ylacetic acid?
2,2-difluoro-2-pyrimidin-4-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-4-ylacetic acid is sourced from PubChem (CID 84654802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).