2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid

C12H13FO3 — CID 91884238

IUPAC2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid
SMILESCC(C=O)Cc1ccc(F)c(CC(=O)O)c1
InChIInChI=1S/C12H13FO3/c1-8(7-14)4-9-2-3-11(13)10(5-9)6-12(15)16/h2-3,5,7-8H,4,6H2,1H3,(H,15,16)
InChIKeyGQAGAMDDBVFXPE-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.83
Rot. Bonds5

About 2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid

2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid (PubChem CID 91884238) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid
PubChem CID91884238
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid
SMILESCC(C=O)Cc1ccc(F)c(CC(=O)O)c1
InChIInChI=1S/C12H13FO3/c1-8(7-14)4-9-2-3-11(13)10(5-9)6-12(15)16/h2-3,5,7-8H,4,6H2,1H3,(H,15,16)
InChIKeyGQAGAMDDBVFXPE-UHFFFAOYSA-N
XLogP1.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884332
2-[3-(bromomethyl)-4-fluorophenyl]acetic acid
CID 99769915
3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid
CID 91884220
3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590
2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884165
2-methyl-3-(4-propan-2-ylphenyl)propanal
CID 517827
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 82351990
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434
1-(3-ethyl-4-fluorophenyl)propan-2-amine
CID 117278913
4-[(2S)-2-methyl-3-oxopropyl]benzamide
CID 143055288
2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal
CID 175102071

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid (CID 91884238) is 2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid is CC(C=O)Cc1ccc(F)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid?
The InChIKey is GQAGAMDDBVFXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-8(7-14)4-9-2-3-11(13)10(5-9)6-12(15)16/h2-3,5,7-8H,4,6H2,1H3,(H,15,16).
What are the key properties of 2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid?
2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid has a molecular weight of 224.23 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 91884238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).