2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid

C11H10F2O3 — CID 117328229

IUPAC2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(CCC(F)F)cc1
InChIInChI=1S/C11H10F2O3/c12-9(13)6-3-7-1-4-8(5-2-7)10(14)11(15)16/h1-2,4-5,9H,3,6H2,(H,15,16)
InChIKeyMNTYAEYSIQPJRM-UHFFFAOYSA-N
MW228.19 g/mol
LogP2.15
Rot. Bonds5

About 2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid

2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid (PubChem CID 117328229) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is 2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid
PubChem CID117328229
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Name2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(CCC(F)F)cc1
InChIInChI=1S/C11H10F2O3/c12-9(13)6-3-7-1-4-8(5-2-7)10(14)11(15)16/h1-2,4-5,9H,3,6H2,(H,15,16)
InChIKeyMNTYAEYSIQPJRM-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid
CID 117109018
2-[4-(chloromethyl)phenyl]-2-oxoacetic acid
CID 3082706
2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid
CID 166515281
1-(3,3-difluoropropyl)-4-methylbenzene
CID 142361339
1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid
CID 117388742
3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid
CID 167258997
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053
4-(4-bromophenyl)-2-fluorobutanoic acid
CID 84729590
2-[4-(3,3-difluoropropyl)phenyl]-N-methylethanamine
CID 117304334
4-(3,4,4-trimethylpentyl)benzoic acid
CID 143655581
4-(3,3-dimethoxypropyl)benzoic acid
CID 21477511
2-[3-(2-fluoroethyl)phenyl]-2-oxoacetic acid
CID 117285932

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid (CID 117328229) is 2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(CCC(F)F)cc1.
What is the InChIKey of 2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid?
The InChIKey is MNTYAEYSIQPJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c12-9(13)6-3-7-1-4-8(5-2-7)10(14)11(15)16/h1-2,4-5,9H,3,6H2,(H,15,16).
What are the key properties of 2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid?
2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid has a molecular weight of 228.19 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117328229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).