5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid

C12H11F3O3 — CID 24727026

IUPAC5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c13-12(14,15)9-6-4-8(5-7-9)10(16)2-1-3-11(17)18/h4-7H,1-3H2,(H,17,18)
InChIKeyCLKRGSQBFRBDBS-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.14
Rot. Bonds5

About 5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid

5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 24727026) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID24727026
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c13-12(14,15)9-6-4-8(5-7-9)10(16)2-1-3-11(17)18/h4-7H,1-3H2,(H,17,18)
InChIKeyCLKRGSQBFRBDBS-UHFFFAOYSA-N
XLogP3.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid (CID 24727026) is 5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid is O=C(O)CCCC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is CLKRGSQBFRBDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c13-12(14,15)9-6-4-8(5-7-9)10(16)2-1-3-11(17)18/h4-7H,1-3H2,(H,17,18).
What are the key properties of 5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 260.21 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 24727026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).