4,4-difluoro-3-oxo-5-phenylpentanoic acid

C11H10F2O3 — CID 118342949

IUPAC4,4-difluoro-3-oxo-5-phenylpentanoic acid
SMILESO=C(O)CC(=O)C(F)(F)Cc1ccccc1
InChIInChI=1S/C11H10F2O3/c12-11(13,9(14)6-10(15)16)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
InChIKeyLAZDDSCDAKAXDT-UHFFFAOYSA-N
MW228.19 g/mol
LogP1.91
Rot. Bonds5

About 4,4-difluoro-3-oxo-5-phenylpentanoic acid

4,4-difluoro-3-oxo-5-phenylpentanoic acid (PubChem CID 118342949) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is 4,4-difluoro-3-oxo-5-phenylpentanoic acid.

Molecular Properties

Compound Name4,4-difluoro-3-oxo-5-phenylpentanoic acid
PubChem CID118342949
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Name4,4-difluoro-3-oxo-5-phenylpentanoic acid
SMILESO=C(O)CC(=O)C(F)(F)Cc1ccccc1
InChIInChI=1S/C11H10F2O3/c12-11(13,9(14)6-10(15)16)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
InChIKeyLAZDDSCDAKAXDT-UHFFFAOYSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-3-phenylpropanoic acid
CID 69365338
(2R)-2-amino-2-fluoro-3-phenylpropanoic acid
CID 54456970
2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane
CID 174405810
2-phenylacetic acid;propanedioic acid
CID 159349511
(2R)-2-(dihydroxyamino)-2-fluoro-3-phenylpropanoic acid
CID 87566865
2-benzyl-2-fluoro-3-oxobutanoic acid
CID 146169302
2-phenylacetic acid;dihydrate
CID 168967514
3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid
CID 54187155
(2R)-2-amino-2-benzyl-3,3,3-trifluoropropanamide
CID 135070263
(2S)-2,4-diamino-2-benzylbutanoic acid
CID 70154199
3-acetyl-3-benzylheptane-2,4,6-trione
CID 174872595
2-amino-2-benzyl-3-phenyl-N-(2,2,2-trifluoroethyl)propanamide
CID 175361749

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-oxo-5-phenylpentanoic acid?
The IUPAC name of 4,4-difluoro-3-oxo-5-phenylpentanoic acid (CID 118342949) is 4,4-difluoro-3-oxo-5-phenylpentanoic acid.
What is the SMILES notation for 4,4-difluoro-3-oxo-5-phenylpentanoic acid?
The canonical SMILES for 4,4-difluoro-3-oxo-5-phenylpentanoic acid is O=C(O)CC(=O)C(F)(F)Cc1ccccc1.
What is the InChIKey of 4,4-difluoro-3-oxo-5-phenylpentanoic acid?
The InChIKey is LAZDDSCDAKAXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c12-11(13,9(14)6-10(15)16)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16).
What are the key properties of 4,4-difluoro-3-oxo-5-phenylpentanoic acid?
4,4-difluoro-3-oxo-5-phenylpentanoic acid has a molecular weight of 228.19 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-oxo-5-phenylpentanoic acid is sourced from PubChem (CID 118342949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).