4-fluoro-5-methylbenzene-1,3-dicarboxylic acid

C9H7FO4 — CID 151692716

IUPAC4-fluoro-5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1F
InChIInChI=1S/C9H7FO4/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyRCXLKTHBRGGJEC-UHFFFAOYSA-N
MW198.15 g/mol
LogP1.53
Rot. Bonds2

About 4-fluoro-5-methylbenzene-1,3-dicarboxylic acid

4-fluoro-5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 151692716) has the molecular formula C9H7FO4 and a molecular weight of 198.15 g/mol. Its IUPAC name is 4-fluoro-5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-fluoro-5-methylbenzene-1,3-dicarboxylic acid
PubChem CID151692716
Molecular FormulaC9H7FO4
Molecular Weight198.15 g/mol
Exact Mass198.03
IUPAC Name4-fluoro-5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1F
InChIInChI=1S/C9H7FO4/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyRCXLKTHBRGGJEC-UHFFFAOYSA-N
XLogP1.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
5-cyano-2-fluoro-3-methylbenzoic acid
CID 131072266
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
2,3-difluoro-4-hydroxy-5-methylbenzoic acid
CID 141463270
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844
3-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid
CID 174859603
2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
CID 81426385
2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
2-(methylamino)benzene-1,3,5-tricarboxylic acid
CID 175012776
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-fluoro-5-methylbenzene-1,3-dicarboxylic acid (CID 151692716) is 4-fluoro-5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-fluoro-5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-fluoro-5-methylbenzene-1,3-dicarboxylic acid is Cc1cc(C(=O)O)cc(C(=O)O)c1F.
What is the InChIKey of 4-fluoro-5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is RCXLKTHBRGGJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO4/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3H,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-fluoro-5-methylbenzene-1,3-dicarboxylic acid?
4-fluoro-5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 198.15 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 151692716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).