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

C12H12F3NO — CID 178067307

IUPAC4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole
SMILESCC1COC(Cc2cccc(C(F)(F)F)c2)=N1
InChIInChI=1S/C12H12F3NO/c1-8-7-17-11(16-8)6-9-3-2-4-10(5-9)12(13,14)15/h2-5,8H,6-7H2,1H3
InChIKeyXXMHIWUGJZDJEN-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.07
Rot. Bonds2

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

4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole (PubChem CID 178067307) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole
PubChem CID178067307
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole
SMILESCC1COC(Cc2cccc(C(F)(F)F)c2)=N1
InChIInChI=1S/C12H12F3NO/c1-8-7-17-11(16-8)6-9-3-2-4-10(5-9)12(13,14)15/h2-5,8H,6-7H2,1H3
InChIKeyXXMHIWUGJZDJEN-UHFFFAOYSA-N
XLogP3.07
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-Dimethyl-2-phenylmethyl-2-oxazoline
CID 98710
AG-H-02521
CID 5325154
4,5-Dihydro-2-[3-(trifluoromethyl)phenyl]-oxazole
CID 67984069
(4S)-4-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1,3-oxazole
CID 72942282
2-Benzyl-4,5-dihydro-1,3-oxazole
CID 299603
Triethylamine, 2-((m-(trifluoromethyl)phenethyl)oxy)-
CID 213808
4-Benzyl-2-methyl-4,5-dihydro-1,3-oxazole
CID 4692621
(4R)-4-phenyl-2-(4,4,4-trifluoro-3-methylbutyl)-4,5-dihydro-1,3-oxazole
CID 134858563
2-(2-Phenylethyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazole
CID 134938644
4-Phenyl-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
CID 154720158
(4S)-4-benzyl-2-ethyl-4,5-dihydro-1,3-oxazole
CID 12694682
Vinylbenzyloxazoline
CID 69039732

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole (CID 178067307) is 4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole is CC1COC(Cc2cccc(C(F)(F)F)c2)=N1.
What is the InChIKey of 4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is XXMHIWUGJZDJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-8-7-17-11(16-8)6-9-3-2-4-10(5-9)12(13,14)15/h2-5,8H,6-7H2,1H3.
What are the key properties of 4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole?
4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 243.23 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 178067307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).