5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid

C11H11FO4 — CID 117324857

IUPAC5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1CCC(=O)O
InChIInChI=1S/C11H11FO4/c1-6-4-9(12)8(11(15)16)5-7(6)2-3-10(13)14/h4-5H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyPOBAJKQXUVOMFK-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.85
Rot. Bonds4

About 5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid

5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid (PubChem CID 117324857) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is 5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid
PubChem CID117324857
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1CCC(=O)O
InChIInChI=1S/C11H11FO4/c1-6-4-9(12)8(11(15)16)5-7(6)2-3-10(13)14/h4-5H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyPOBAJKQXUVOMFK-UHFFFAOYSA-N
XLogP1.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid
CID 117352745
5-ethyl-2-fluoro-4-methylbenzoic acid
CID 118515389
3-(4-chloro-5-fluoro-2-methylphenyl)propanoic acid
CID 84784993
4-(3-carboxypropyl)-2,5-difluorobenzoic acid
CID 117361861
2-(2-carboxyethyl)-5-methylbenzoic acid
CID 82158434
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
CID 159449038
5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid
CID 117323433
2-fluoro-5-formyl-4-methylbenzoic acid
CID 115016078
5-(chloromethyl)-2,4-difluorobenzoic acid
CID 112693918
5-(bromomethyl)-2,4-difluorobenzoic acid
CID 66524399

Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid?
The IUPAC name of 5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid (CID 117324857) is 5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid?
The canonical SMILES for 5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid is Cc1cc(F)c(C(=O)O)cc1CCC(=O)O.
What is the InChIKey of 5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid?
The InChIKey is POBAJKQXUVOMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c1-6-4-9(12)8(11(15)16)5-7(6)2-3-10(13)14/h4-5H,2-3H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid?
5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid has a molecular weight of 226.20 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 117324857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).