methyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C12H10F3NO3 — CID 22064303

IUPACmethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C12H10F3NO3/c1-18-11(17)9-6-19-10(16-9)7-2-4-8(5-3-7)12(13,14)15/h2-5,9H,6H2,1H3
InChIKeyRQDYZAGLOUDTFE-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.02
Rot. Bonds2

About methyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 22064303) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID22064303
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Namemethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C12H10F3NO3/c1-18-11(17)9-6-19-10(16-9)7-2-4-8(5-3-7)12(13,14)15/h2-5,9H,6H2,1H3
InChIKeyRQDYZAGLOUDTFE-UHFFFAOYSA-N
XLogP2.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 22064303) is methyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1COC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of methyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is RQDYZAGLOUDTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-18-11(17)9-6-19-10(16-9)7-2-4-8(5-3-7)12(13,14)15/h2-5,9H,6H2,1H3.
What are the key properties of methyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 273.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 22064303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).