[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate

C14H14F3NO4 — CID 654545

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate
SMILESO=C(COC(=O)C1CCCO1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)9-3-1-4-10(7-9)18-12(19)8-22-13(20)11-5-2-6-21-11/h1,3-4,7,11H,2,5-6,8H2,(H,18,19)
InChIKeyAQFVAVKJJMDXDF-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.37
Rot. Bonds4

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate (PubChem CID 654545) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate
PubChem CID654545
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate
SMILESO=C(COC(=O)C1CCCO1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)9-3-1-4-10(7-9)18-12(19)8-22-13(20)11-5-2-6-21-11/h1,3-4,7,11H,2,5-6,8H2,(H,18,19)
InChIKeyAQFVAVKJJMDXDF-UHFFFAOYSA-N
XLogP2.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate (CID 654545) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate is O=C(COC(=O)C1CCCO1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate?
The InChIKey is AQFVAVKJJMDXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c15-14(16,17)9-3-1-4-10(7-9)18-12(19)8-22-13(20)11-5-2-6-21-11/h1,3-4,7,11H,2,5-6,8H2,(H,18,19).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate has a molecular weight of 317.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate is sourced from PubChem (CID 654545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).