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

C15H14F3NO3 — CID 102339770

IUPACethyl 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)N=C(c2ccc(C)cc2)C=CO1
InChIInChI=1S/C15H14F3NO3/c1-3-21-13(20)14(15(16,17)18)19-12(8-9-22-14)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3
InChIKeyCVSBKMFJKKNEBH-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.15
Rot. Bonds3

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

ethyl 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-carboxylate (PubChem CID 102339770) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-carboxylate
PubChem CID102339770
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Nameethyl 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)N=C(c2ccc(C)cc2)C=CO1
InChIInChI=1S/C15H14F3NO3/c1-3-21-13(20)14(15(16,17)18)19-12(8-9-22-14)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3
InChIKeyCVSBKMFJKKNEBH-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-carboxylate (CID 102339770) is ethyl 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-carboxylate is CCOC(=O)C1(C(F)(F)F)N=C(c2ccc(C)cc2)C=CO1.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-carboxylate?
The InChIKey is CVSBKMFJKKNEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c1-3-21-13(20)14(15(16,17)18)19-12(8-9-22-14)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-carboxylate?
ethyl 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-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 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-carboxylate is sourced from PubChem (CID 102339770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).