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

C13H10F3NO3 — CID 122477173

IUPACmethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(C(F)(F)F)c2)oc1C
InChIInChI=1S/C13H10F3NO3/c1-7-10(12(18)19-2)17-11(20-7)8-4-3-5-9(6-8)13(14,15)16/h3-6H,1-2H3
InChIKeyUKQJKASZFZZAAE-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.46
Rot. Bonds2

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

methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate (PubChem CID 122477173) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
PubChem CID122477173
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Namemethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(C(F)(F)F)c2)oc1C
InChIInChI=1S/C13H10F3NO3/c1-7-10(12(18)19-2)17-11(20-7)8-4-3-5-9(6-8)13(14,15)16/h3-6H,1-2H3
InChIKeyUKQJKASZFZZAAE-UHFFFAOYSA-N
XLogP3.46
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727233
methyl 2-[methyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]acetate
CID 56750581
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 133089907
methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
2,2,2-trifluoroethyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 71392848
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate
CID 87582312
5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 115059776
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole-4-carboxylate
CID 44557879

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate (CID 122477173) is methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate is COC(=O)c1nc(-c2cccc(C(F)(F)F)c2)oc1C.
What is the InChIKey of methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate?
The InChIKey is UKQJKASZFZZAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c1-7-10(12(18)19-2)17-11(20-7)8-4-3-5-9(6-8)13(14,15)16/h3-6H,1-2H3.
What are the key properties of methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate?
methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 285.22 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 122477173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).