2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid

C13H15FO4 — CID 71765933

IUPAC2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid
SMILESCC(CCc1ccc(C[18F])cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C13H15FO4/c1-13(11(15)16,12(17)18)7-6-9-2-4-10(8-14)5-3-9/h2-5H,6-8H2,1H3,(H,15,16)(H,17,18)/i14-1
InChIKeyOVXHUCPQLLAVCY-UMSOTBISSA-N
MW253.26 g/mol
LogP2.26
Rot. Bonds6

About 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid

2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid (PubChem CID 71765933) has the molecular formula C13H15FO4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid
PubChem CID71765933
Molecular FormulaC13H15FO4
Molecular Weight253.26 g/mol
Exact Mass253.10
IUPAC Name2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid
SMILESCC(CCc1ccc(C[18F])cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C13H15FO4/c1-13(11(15)16,12(17)18)7-6-9-2-4-10(8-14)5-3-9/h2-5H,6-8H2,1H3,(H,15,16)(H,17,18)/i14-1
InChIKeyOVXHUCPQLLAVCY-UMSOTBISSA-N
XLogP2.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic 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-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid
CID 71765934
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
CID 113360372
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
2-amino-4-(4-bromophenyl)-2-methylbutanoic acid
CID 56687127
(4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid
CID 70957055
2,2-dimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 98017575
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
CID 65298322
4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid
CID 171407879
1-[4-(fluoromethyl)phenyl]propan-2-one
CID 84652370

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid?
The IUPAC name of 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid (CID 71765933) is 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid is CC(CCc1ccc(C[18F])cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid?
The InChIKey is OVXHUCPQLLAVCY-UMSOTBISSA-N. The full InChI is InChI=1S/C13H15FO4/c1-13(11(15)16,12(17)18)7-6-9-2-4-10(8-14)5-3-9/h2-5H,6-8H2,1H3,(H,15,16)(H,17,18)/i14-1.
What are the key properties of 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid?
2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid has a molecular weight of 253.26 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid is sourced from PubChem (CID 71765933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).