5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid

C12H12F3NO3 — CID 684437

IUPAC5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)8-3-1-4-9(7-8)16-10(17)5-2-6-11(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)(H,18,19)
InChIKeyXKRPIGGDIHPQDK-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.90
Rot. Bonds5

About 5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid

5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid (PubChem CID 684437) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
PubChem CID684437
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)8-3-1-4-9(7-8)16-10(17)5-2-6-11(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)(H,18,19)
InChIKeyXKRPIGGDIHPQDK-UHFFFAOYSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The IUPAC name of 5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid (CID 684437) is 5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid is O=C(O)CCCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The InChIKey is XKRPIGGDIHPQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)8-3-1-4-9(7-8)16-10(17)5-2-6-11(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)(H,18,19).
What are the key properties of 5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid has a molecular weight of 275.23 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid is sourced from PubChem (CID 684437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).