ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate

C14H14F3NO3 — CID 67840056

IUPACethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)C1=CN(c2ccc(C(F)(F)F)cc2)OC1C
InChIInChI=1S/C14H14F3NO3/c1-3-20-13(19)12-8-18(21-9(12)2)11-6-4-10(5-7-11)14(15,16)17/h4-9H,3H2,1-2H3
InChIKeyHFAJYHNJBWCEBG-UHFFFAOYSA-N
MW301.26 g/mol
LogP3.29
Rot. Bonds3

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

ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate (PubChem CID 67840056) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate
PubChem CID67840056
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Nameethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)C1=CN(c2ccc(C(F)(F)F)cc2)OC1C
InChIInChI=1S/C14H14F3NO3/c1-3-20-13(19)12-8-18(21-9(12)2)11-6-4-10(5-7-11)14(15,16)17/h4-9H,3H2,1-2H3
InChIKeyHFAJYHNJBWCEBG-UHFFFAOYSA-N
XLogP3.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 58271061
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CID 54547036
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
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ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
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diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171479
ethyl 5-phenyl-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxylate
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diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
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ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 22064077
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
ethyl (4R)-4-methyl-2-oxo-6-[[4-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859914

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate (CID 67840056) is ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate is CCOC(=O)C1=CN(c2ccc(C(F)(F)F)cc2)OC1C.
What is the InChIKey of ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate?
The InChIKey is HFAJYHNJBWCEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-3-20-13(19)12-8-18(21-9(12)2)11-6-4-10(5-7-11)14(15,16)17/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate?
ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate has a molecular weight of 301.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 67840056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).