4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid

C15H16F3NO4 — CID 2907936

IUPAC4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(O)CC(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCO1
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)9-3-1-4-10(7-9)19-14(22)11(8-13(20)21)12-5-2-6-23-12/h1,3-4,7,11-12H,2,5-6,8H2,(H,19,22)(H,20,21)
InChIKeyPKPITNALFNRYTK-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.91
Rot. Bonds5

About 4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid

4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid (PubChem CID 2907936) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid
PubChem CID2907936
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(O)CC(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCO1
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)9-3-1-4-10(7-9)19-14(22)11(8-13(20)21)12-5-2-6-23-12/h1,3-4,7,11-12H,2,5-6,8H2,(H,19,22)(H,20,21)
InChIKeyPKPITNALFNRYTK-UHFFFAOYSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid (CID 2907936) is 4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid is O=C(O)CC(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCO1.
What is the InChIKey of 4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is PKPITNALFNRYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c16-15(17,18)9-3-1-4-10(7-9)19-14(22)11(8-13(20)21)12-5-2-6-23-12/h1,3-4,7,11-12H,2,5-6,8H2,(H,19,22)(H,20,21).
What are the key properties of 4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid?
4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 331.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(oxolan-2-yl)-4-[3-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 2907936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).