ethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate

C15H15F4N3O3 — CID 625601

IUPACethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)N=C(c2ccccc2F)OC(N(C)C)=N1
InChIInChI=1S/C15H15F4N3O3/c1-4-24-12(23)14(15(17,18)19)20-11(25-13(21-14)22(2)3)9-7-5-6-8-10(9)16/h5-8H,4H2,1-3H3
InChIKeyQPGMLESNMYGERB-UHFFFAOYSA-N
MW361.30 g/mol
LogP2.34
Rot. Bonds3

About ethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate

ethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate (PubChem CID 625601) has the molecular formula C15H15F4N3O3 and a molecular weight of 361.30 g/mol. Its IUPAC name is ethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate
PubChem CID625601
Molecular FormulaC15H15F4N3O3
Molecular Weight361.30 g/mol
Exact Mass361.10
IUPAC Nameethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)N=C(c2ccccc2F)OC(N(C)C)=N1
InChIInChI=1S/C15H15F4N3O3/c1-4-24-12(23)14(15(17,18)19)20-11(25-13(21-14)22(2)3)9-7-5-6-8-10(9)16/h5-8H,4H2,1-3H3
InChIKeyQPGMLESNMYGERB-UHFFFAOYSA-N
XLogP2.34
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate?
The IUPAC name of ethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate (CID 625601) is ethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate.
What is the SMILES notation for ethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate?
The canonical SMILES for ethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate is CCOC(=O)C1(C(F)(F)F)N=C(c2ccccc2F)OC(N(C)C)=N1.
What is the InChIKey of ethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate?
The InChIKey is QPGMLESNMYGERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4N3O3/c1-4-24-12(23)14(15(17,18)19)20-11(25-13(21-14)22(2)3)9-7-5-6-8-10(9)16/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate?
ethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate has a molecular weight of 361.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylamino)-6-(2-fluorophenyl)-4-(trifluoromethyl)-1,3,5-oxadiazine-4-carboxylate is sourced from PubChem (CID 625601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).