4,5-difluoro-2-pyrimidin-2-ylbenzoic acid

C11H6F2N2O2 — CID 134279149

IUPAC4,5-difluoro-2-pyrimidin-2-ylbenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-c1ncccn1
InChIInChI=1S/C11H6F2N2O2/c12-8-4-6(10-14-2-1-3-15-10)7(11(16)17)5-9(8)13/h1-5H,(H,16,17)
InChIKeyOOIMSRLCVGLZEN-UHFFFAOYSA-N
MW236.18 g/mol
LogP2.12
Rot. Bonds2

About 4,5-difluoro-2-pyrimidin-2-ylbenzoic acid

4,5-difluoro-2-pyrimidin-2-ylbenzoic acid (PubChem CID 134279149) has the molecular formula C11H6F2N2O2 and a molecular weight of 236.18 g/mol. Its IUPAC name is 4,5-difluoro-2-pyrimidin-2-ylbenzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-pyrimidin-2-ylbenzoic acid
PubChem CID134279149
Molecular FormulaC11H6F2N2O2
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name4,5-difluoro-2-pyrimidin-2-ylbenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-c1ncccn1
InChIInChI=1S/C11H6F2N2O2/c12-8-4-6(10-14-2-1-3-15-10)7(11(16)17)5-9(8)13/h1-5H,(H,16,17)
InChIKeyOOIMSRLCVGLZEN-UHFFFAOYSA-N
XLogP2.12
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4,5-trifluorophenyl)pyrimidine;dihydrochloride
CID 139780205
2-(2,3-difluorophenyl)-4,5-difluorobenzoic acid
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4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid
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4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid
CID 138570882
1-(4-fluoro-2-pyrimidin-2-ylphenyl)-2-methylpropan-1-one
CID 134524902
4,5-difluoro-2-hydroxybenzoic acid
CID 12040832
4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 136984619
4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
CID 118812821
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid
CID 115503075
6-fluoroquinoline-7-carboxylic acid
CID 175475921
1-(5-fluoro-2-pyrimidin-2-ylphenyl)ethanone
CID 90250687

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-pyrimidin-2-ylbenzoic acid?
The IUPAC name of 4,5-difluoro-2-pyrimidin-2-ylbenzoic acid (CID 134279149) is 4,5-difluoro-2-pyrimidin-2-ylbenzoic acid.
What is the SMILES notation for 4,5-difluoro-2-pyrimidin-2-ylbenzoic acid?
The canonical SMILES for 4,5-difluoro-2-pyrimidin-2-ylbenzoic acid is O=C(O)c1cc(F)c(F)cc1-c1ncccn1.
What is the InChIKey of 4,5-difluoro-2-pyrimidin-2-ylbenzoic acid?
The InChIKey is OOIMSRLCVGLZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N2O2/c12-8-4-6(10-14-2-1-3-15-10)7(11(16)17)5-9(8)13/h1-5H,(H,16,17).
What are the key properties of 4,5-difluoro-2-pyrimidin-2-ylbenzoic acid?
4,5-difluoro-2-pyrimidin-2-ylbenzoic acid has a molecular weight of 236.18 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-pyrimidin-2-ylbenzoic acid is sourced from PubChem (CID 134279149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).