ethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate

C15H14F3NO3 — CID 102492289

IUPACethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OCC(c2ccc(C)cc2)=N1
InChIInChI=1S/C15H14F3NO3/c1-3-21-14(20)12-13(15(16,17)18)22-8-11(19-12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyVMHLOPULZVXCAC-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.15
Rot. Bonds3

About ethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate

ethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate (PubChem CID 102492289) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate
PubChem CID102492289
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Nameethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OCC(c2ccc(C)cc2)=N1
InChIInChI=1S/C15H14F3NO3/c1-3-21-14(20)12-13(15(16,17)18)22-8-11(19-12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyVMHLOPULZVXCAC-UHFFFAOYSA-N
XLogP3.15
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,3-diphenyl-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate
CID 44521900
Ethyl 6-oxo-2-phenyl-5-(trifluoromethyl)-6h-1,3-oxazine-4-carboxylate
CID 129802733
(2S,5Z)-5-ethylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one
CID 10610251
(2S)-5-methylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one
CID 11746414
(4E)-2-[4-(1,1-difluoroethyl)phenyl]-4-ethylidene-1,3-oxazol-5-one
CID 166967170
2-[4-(1,1-Difluoroethyl)phenyl]-4-methylidene-1,3-oxazol-5-one
CID 166967241
4-(1-Ethoxyethylidene)-2-phenyl-1,3-oxazol-5(4H)-one
CID 3530460
ethyl 6-methyl-2,3-diphenyl-2H-1,4-oxazine-5-carboxylate
CID 102482824
ethyl 6-methyl-3-phenyl-2H-1,4-oxazine-5-carboxylate
CID 102482827
ethyl 2,6-dimethyl-3-phenyl-2H-1,4-oxazine-5-carboxylate
CID 102492293
Ethyl 2,6,6-trimethyl-5-phenyl-1,4-oxazine-3-carboxylate
CID 135004699
ethyl (2R)-2,3,6-triphenyl-2H-1,4-oxazine-5-carboxylate
CID 138980452

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate (CID 102492289) is ethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate is CCOC(=O)C1=C(C(F)(F)F)OCC(c2ccc(C)cc2)=N1.
What is the InChIKey of ethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate?
The InChIKey is VMHLOPULZVXCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c1-3-21-14(20)12-13(15(16,17)18)22-8-11(19-12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate?
ethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate has a molecular weight of 313.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate is sourced from PubChem (CID 102492289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).