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

C12H10F3NO3 — CID 91470250

IUPACmethyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1C=C(c2cccc(C(F)(F)F)c2)NO1
InChIInChI=1S/C12H10F3NO3/c1-18-11(17)10-6-9(16-19-10)7-3-2-4-8(5-7)12(13,14)15/h2-6,10,16H,1H3
InChIKeyLVTQERHGAVTCJE-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.12
Rot. Bonds2

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

methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 91470250) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID91470250
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Namemethyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1C=C(c2cccc(C(F)(F)F)c2)NO1
InChIInChI=1S/C12H10F3NO3/c1-18-11(17)10-6-9(16-19-10)7-3-2-4-8(5-7)12(13,14)15/h2-6,10,16H,1H3
InChIKeyLVTQERHGAVTCJE-UHFFFAOYSA-N
XLogP2.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56974051
3-(2-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56980972
3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57054153
3-Methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid
CID 57147319
3-[3-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57217620
3-(3-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57260376
5-Methyl-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 123667564
methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate
CID 160560068
3-Phenyl-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57036549
Methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57076786
methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate
CID 91160096
ethyl 5-ethyl-3-phenyl-2H-1,2-oxazole-5-carboxylate
CID 91248647

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate (CID 91470250) is methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1C=C(c2cccc(C(F)(F)F)c2)NO1.
What is the InChIKey of methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is LVTQERHGAVTCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-18-11(17)10-6-9(16-19-10)7-3-2-4-8(5-7)12(13,14)15/h2-6,10,16H,1H3.
What are the key properties of methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 273.21 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 91470250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).