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

C13H12F3NO3 — CID 163477880

IUPACmethyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(Cc2cccc(C(F)(F)F)c2)=N1
InChIInChI=1S/C13H12F3NO3/c1-19-12(18)10-7-20-11(17-10)6-8-3-2-4-9(5-8)13(14,15)16/h2-5,10H,6-7H2,1H3
InChIKeyCBZVLMRFFKQPPN-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.22
Rot. Bonds3

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

methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 163477880) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID163477880
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Namemethyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(Cc2cccc(C(F)(F)F)c2)=N1
InChIInChI=1S/C13H12F3NO3/c1-19-12(18)10-7-20-11(17-10)6-8-3-2-4-9(5-8)13(14,15)16/h2-5,10H,6-7H2,1H3
InChIKeyCBZVLMRFFKQPPN-UHFFFAOYSA-N
XLogP2.22
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 163477880) is methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1COC(Cc2cccc(C(F)(F)F)c2)=N1.
What is the InChIKey of methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is CBZVLMRFFKQPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-19-12(18)10-7-20-11(17-10)6-8-3-2-4-9(5-8)13(14,15)16/h2-5,10H,6-7H2,1H3.
What are the key properties of methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 163477880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).