5-(3,4-difluorophenyl)-5-oxopentanoate

C11H9F2O3- — CID 7009057

IUPAC5-(3,4-difluorophenyl)-5-oxopentanoate
SMILESO=C([O-])CCCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2O3/c12-8-5-4-7(6-9(8)13)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16)/p-1
InChIKeyAJFXSKMQZMJMNC-UHFFFAOYSA-M
MW227.19 g/mol
LogP1.07
Rot. Bonds5

About 5-(3,4-difluorophenyl)-5-oxopentanoate

5-(3,4-difluorophenyl)-5-oxopentanoate (PubChem CID 7009057) has the molecular formula C11H9F2O3- and a molecular weight of 227.19 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-5-oxopentanoate.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-5-oxopentanoate
PubChem CID7009057
Molecular FormulaC11H9F2O3-
Molecular Weight227.19 g/mol
Exact Mass227.05
IUPAC Name5-(3,4-difluorophenyl)-5-oxopentanoate
SMILESO=C([O-])CCCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2O3/c12-8-5-4-7(6-9(8)13)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16)/p-1
InChIKeyAJFXSKMQZMJMNC-UHFFFAOYSA-M
XLogP1.07
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709
1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
CID 82112355
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808
1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione
CID 94270185
1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
5-(4-methylsulfanylphenyl)-5-oxopentanoate
CID 7009060
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate
CID 7154074
1-(3,4-difluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726642
5-oxo-5-(4-propan-2-ylphenyl)pentanoate
CID 7022366
4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352843
1-(3,4-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514245
4-bromo-1-(4-bromo-3-fluorophenyl)butan-1-one
CID 146010839

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-5-oxopentanoate?
The IUPAC name of 5-(3,4-difluorophenyl)-5-oxopentanoate (CID 7009057) is 5-(3,4-difluorophenyl)-5-oxopentanoate.
What is the SMILES notation for 5-(3,4-difluorophenyl)-5-oxopentanoate?
The canonical SMILES for 5-(3,4-difluorophenyl)-5-oxopentanoate is O=C([O-])CCCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-5-oxopentanoate?
The InChIKey is AJFXSKMQZMJMNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F2O3/c12-8-5-4-7(6-9(8)13)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16)/p-1.
What are the key properties of 5-(3,4-difluorophenyl)-5-oxopentanoate?
5-(3,4-difluorophenyl)-5-oxopentanoate has a molecular weight of 227.19 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-5-oxopentanoate is sourced from PubChem (CID 7009057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).