2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid

C11H11FO4 — CID 170895434

IUPAC2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
SMILESCc1cc(CC(C(=O)O)C(=O)O)ccc1F
InChIInChI=1S/C11H11FO4/c1-6-4-7(2-3-9(6)12)5-8(10(13)14)11(15)16/h2-4,8H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyLBEPYBBTUBJWHV-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.46
Rot. Bonds4

About 2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid

2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid (PubChem CID 170895434) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
PubChem CID170895434
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
SMILESCc1cc(CC(C(=O)O)C(=O)O)ccc1F
InChIInChI=1S/C11H11FO4/c1-6-4-7(2-3-9(6)12)5-8(10(13)14)11(15)16/h2-4,8H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyLBEPYBBTUBJWHV-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 82351990
(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid
CID 159645635
2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]butanoic acid
CID 115185958
4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid
CID 82350847
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
4-amino-1-(4-fluoro-3-methylphenyl)butan-2-ol
CID 82398888
2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)-N,N-dimethylpropanamide
CID 62122108
2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid
CID 115249888
[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium
CID 20769065
2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973412
2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid
CID 115181057

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid (CID 170895434) is 2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid is Cc1cc(CC(C(=O)O)C(=O)O)ccc1F.
What is the InChIKey of 2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid?
The InChIKey is LBEPYBBTUBJWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c1-6-4-7(2-3-9(6)12)5-8(10(13)14)11(15)16/h2-4,8H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid?
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid has a molecular weight of 226.20 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid is sourced from PubChem (CID 170895434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).