4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid

C11H11FO3 — CID 6485443

IUPAC4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
SMILESCc1cc(C(=O)CCC(=O)O)ccc1F
InChIInChI=1S/C11H11FO3/c1-7-6-8(2-3-9(7)12)10(13)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyRDWYSVCUOZOEBC-UHFFFAOYSA-N
MW210.20 g/mol
LogP2.18
Rot. Bonds4

About 4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid

4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid (PubChem CID 6485443) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
PubChem CID6485443
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
SMILESCc1cc(C(=O)CCC(=O)O)ccc1F
InChIInChI=1S/C11H11FO3/c1-7-6-8(2-3-9(7)12)10(13)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyRDWYSVCUOZOEBC-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid (CID 6485443) is 4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid is Cc1cc(C(=O)CCC(=O)O)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid?
The InChIKey is RDWYSVCUOZOEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-7-6-8(2-3-9(7)12)10(13)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid?
4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid has a molecular weight of 210.20 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 6485443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).