2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid

C12H9FN2O3 — CID 112747590

IUPAC2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid
SMILESCOc1ncc(-c2ccc(F)c(C(=O)O)c2)cn1
InChIInChI=1S/C12H9FN2O3/c1-18-12-14-5-8(6-15-12)7-2-3-10(13)9(4-7)11(16)17/h2-6H,1H3,(H,16,17)
InChIKeyWVGANVRKDDPVBD-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.99
Rot. Bonds3

About 2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid

2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid (PubChem CID 112747590) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is 2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid
PubChem CID112747590
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid
SMILESCOc1ncc(-c2ccc(F)c(C(=O)O)c2)cn1
InChIInChI=1S/C12H9FN2O3/c1-18-12-14-5-8(6-15-12)7-2-3-10(13)9(4-7)11(16)17/h2-6H,1H3,(H,16,17)
InChIKeyWVGANVRKDDPVBD-UHFFFAOYSA-N
XLogP1.99
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-chloro-2-methoxyphenyl)-2-fluorobenzoic acid
CID 53211125
2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
CID 39826399
2-fluoro-5-(2-methyl-1H-imidazol-5-yl)benzoic acid
CID 115031847
2-methoxy-5-(4-methoxyphenyl)pyridine-3-carboxylic acid
CID 53222794
2-chloro-5-(4-fluoro-3-methylphenyl)pyridine-3-carboxylic acid
CID 53222875
5-(3-fluorophenyl)-2-methoxypyridine-3-carboxylic acid
CID 46314070
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
2-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoic acid
CID 106681041
2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid
CID 167853631
5-(2,4-difluorophenyl)-2-fluorobenzoic acid
CID 53211194
2-chloro-5-(4-methoxy-3-methylphenyl)pyridine-3-carboxylic acid
CID 53223255
2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid
CID 53228031

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid?
The IUPAC name of 2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid (CID 112747590) is 2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid is COc1ncc(-c2ccc(F)c(C(=O)O)c2)cn1.
What is the InChIKey of 2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid?
The InChIKey is WVGANVRKDDPVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c1-18-12-14-5-8(6-15-12)7-2-3-10(13)9(4-7)11(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid?
2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid has a molecular weight of 248.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid is sourced from PubChem (CID 112747590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).