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

C12H10F3NO3 — CID 142666305

IUPACmethyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate
SMILESCOC(=O)C1(c2ccc(C(F)(F)F)cc2)N=CCO1
InChIInChI=1S/C12H10F3NO3/c1-18-10(17)11(16-6-7-19-11)8-2-4-9(5-3-8)12(13,14)15/h2-6H,7H2,1H3
InChIKeyRSGUSMTXWITUAF-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.13
Rot. Bonds2

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

methyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate (PubChem CID 142666305) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate
PubChem CID142666305
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Namemethyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate
SMILESCOC(=O)C1(c2ccc(C(F)(F)F)cc2)N=CCO1
InChIInChI=1S/C12H10F3NO3/c1-18-10(17)11(16-6-7-19-11)8-2-4-9(5-3-8)12(13,14)15/h2-6H,7H2,1H3
InChIKeyRSGUSMTXWITUAF-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Ethoxy-2-phenyl-2-(trifluoromethyl)-1,3-oxazol-5-one
CID 14363747
methyl 2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(trifluoromethyl)phenyl]acetate
CID 90726626
Ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66205308
ethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 102504309
ethyl (4S,5S)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 102504318
Ethyl 5-[4-(difluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 113328641
methyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate
CID 174346409

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate?
The IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate (CID 142666305) is methyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate.
What is the SMILES notation for methyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate?
The canonical SMILES for methyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate is COC(=O)C1(c2ccc(C(F)(F)F)cc2)N=CCO1.
What is the InChIKey of methyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate?
The InChIKey is RSGUSMTXWITUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-18-10(17)11(16-6-7-19-11)8-2-4-9(5-3-8)12(13,14)15/h2-6H,7H2,1H3.
What are the key properties of methyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate?
methyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate has a molecular weight of 273.21 g/mol, XLogP of 2.13, 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]-5H-1,3-oxazole-2-carboxylate is sourced from PubChem (CID 142666305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).