2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid

C13H15FO4 — CID 139635434

IUPAC2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid
SMILESCCC(C)(c1ccc(F)cc1)C(C(=O)O)C(=O)O
InChIInChI=1S/C13H15FO4/c1-3-13(2,10(11(15)16)12(17)18)8-4-6-9(14)7-5-8/h4-7,10H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCJBBHPVGSYCMGM-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.28
Rot. Bonds5

About 2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid

2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid (PubChem CID 139635434) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid
PubChem CID139635434
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid
SMILESCCC(C)(c1ccc(F)cc1)C(C(=O)O)C(=O)O
InChIInChI=1S/C13H15FO4/c1-3-13(2,10(11(15)16)12(17)18)8-4-6-9(14)7-5-8/h4-7,10H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCJBBHPVGSYCMGM-UHFFFAOYSA-N
XLogP2.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.28
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

2-ethyl-3-(4-fluorophenyl)-3-hydroxybutanoic acid
CID 62398213
2-(diethylamino)-2-(4-fluorophenyl)propanoic acid
CID 43803570
2-[[[2-(4-fluorophenyl)-2-methylpropyl]amino]methyl]butanoic acid
CID 115250146
2-fluoro-2-(4-fluorophenyl)propanedioic acid
CID 139618704
(2S)-2-(4-fluorophenyl)-2-methyl-3,3-diphenylpropan-1-ol
CID 135054788
2-[ethyl(methyl)amino]-2-(4-fluorophenyl)propanoic acid
CID 82238470
3,3-difluoro-2-(4-fluorophenyl)-2-methylpropan-1-amine
CID 84721556
2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16788213
2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
CID 63689460
methyl 3-(4-fluorophenyl)-3-hydroxy-2-methylpentanoate
CID 62393286
[(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate
CID 155110586
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid (CID 139635434) is 2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid is CCC(C)(c1ccc(F)cc1)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid?
The InChIKey is CJBBHPVGSYCMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-3-13(2,10(11(15)16)12(17)18)8-4-6-9(14)7-5-8/h4-7,10H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid?
2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid has a molecular weight of 254.26 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid is sourced from PubChem (CID 139635434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).