benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate

C13H10F3NO3 — CID 56930138

IUPACbenzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCc1nc(C(F)(F)F)oc1C(=O)OCc1ccccc1
InChIInChI=1S/C13H10F3NO3/c1-8-10(20-12(17-8)13(14,15)16)11(18)19-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyKJPOLAQGBBIMJP-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.36
Rot. Bonds3

About benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate

benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate (PubChem CID 56930138) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
PubChem CID56930138
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Namebenzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCc1nc(C(F)(F)F)oc1C(=O)OCc1ccccc1
InChIInChI=1S/C13H10F3NO3/c1-8-10(20-12(17-8)13(14,15)16)11(18)19-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyKJPOLAQGBBIMJP-UHFFFAOYSA-N
XLogP3.36
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl 2-(4,5-dimethyl-1,3-oxazol-2-yl)-2-methylpropanoate
CID 170382634
methyl 4-phenyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 56929995
dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate
CID 134511565
benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
CID 139483469
benzyl N-[4-cyano-2-(trifluoromethyl)-1,3-oxazol-5-yl]carbamate
CID 137347580
benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate
CID 178173657
benzyl benzoate
CID 2345
benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
CID 139043468
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
benzyl 4-trimethylsilyloxybenzoate
CID 528810

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate (CID 56930138) is benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate is Cc1nc(C(F)(F)F)oc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is KJPOLAQGBBIMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c1-8-10(20-12(17-8)13(14,15)16)11(18)19-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 285.22 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 56930138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).