Basic information
- CAS
872095-11-9- Standard SMILES
O=C(COC(=O)C1=COCCO1)NCc1ccc(F)cc1- InChIKey
XUJTVDRLYPXEHF-UHFFFAOYSA-N- Molecular formula
- C14H14FNO5
- Average molar mass
- 295.26 g/mol
- Monoisotopic mass
- 295.08560071
Names & identifiers
- Preferred name
- [2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
- IUPAC
- [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
Names & synonyms
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylateMLS001077442CHEMBL1893994DTXSID401326982HMS2978A13AKOS001136845872095-11-9SMR000705891Z188241282-{[(4-Fluorophenyl)methyl]amino}-2-oxoethyl 5,6-dihydro-1,4-dioxine-2-carboxylate
Database identifiers
- CAS
872095-11-9- PubChem CID
- 2587751
- DTXSID
DTXSID401326982- ChEMBL
CHEMBL1893994
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 73.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 404
Experimental & physicochemical properties
Solubility40.3 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…