3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one

C14H14F3NO3 — CID 154861186

IUPAC3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one
SMILESO=C1OCCC1CCO/N=C(/c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)12(10-4-2-1-3-5-10)18-21-9-7-11-6-8-20-13(11)19/h1-5,11H,6-9H2/b18-12-
InChIKeyHAHWYLAVXQUKMD-PDGQHHTCSA-N
MW301.26 g/mol
LogP2.92
Rot. Bonds5

About 3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one

3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one (PubChem CID 154861186) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one.

Molecular Properties

Compound Name3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one
PubChem CID154861186
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one
SMILESO=C1OCCC1CCO/N=C(/c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)12(10-4-2-1-3-5-10)18-21-9-7-11-6-8-20-13(11)19/h1-5,11H,6-9H2/b18-12-
InChIKeyHAHWYLAVXQUKMD-PDGQHHTCSA-N
XLogP2.92
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one?
The IUPAC name of 3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one (CID 154861186) is 3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one.
What is the SMILES notation for 3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one?
The canonical SMILES for 3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one is O=C1OCCC1CCO/N=C(/c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one?
The InChIKey is HAHWYLAVXQUKMD-PDGQHHTCSA-N. The full InChI is InChI=1S/C14H14F3NO3/c15-14(16,17)12(10-4-2-1-3-5-10)18-21-9-7-11-6-8-20-13(11)19/h1-5,11H,6-9H2/b18-12-.
What are the key properties of 3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one?
3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one has a molecular weight of 301.26 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl]oxolan-2-one is sourced from PubChem (CID 154861186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).