2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid

C19H13F6NO3 — CID 91382874

IUPAC2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid
SMILESCc1cc(C2=CC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)ON2)ccc1C(=O)O
InChIInChI=1S/C19H13F6NO3/c1-10-7-11(5-6-14(10)16(27)28)15-9-17(29-26-15,19(23,24)25)12-3-2-4-13(8-12)18(20,21)22/h2-9,26H,1H3,(H,27,28)
InChIKeyVGYDACJKKMSLMN-UHFFFAOYSA-N
MW417.31 g/mol
LogP5.05
Rot. Bonds3

About 2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid

2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid (PubChem CID 91382874) has the molecular formula C19H13F6NO3 and a molecular weight of 417.31 g/mol. Its IUPAC name is 2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid
PubChem CID91382874
Molecular FormulaC19H13F6NO3
Molecular Weight417.31 g/mol
Exact Mass417.08
IUPAC Name2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid
SMILESCc1cc(C2=CC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)ON2)ccc1C(=O)O
InChIInChI=1S/C19H13F6NO3/c1-10-7-11(5-6-14(10)16(27)28)15-9-17(29-26-15,19(23,24)25)12-3-2-4-13(8-12)18(20,21)22/h2-9,26H,1H3,(H,27,28)
InChIKeyVGYDACJKKMSLMN-UHFFFAOYSA-N
XLogP5.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.31
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of 2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid (CID 91382874) is 2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for 2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid is Cc1cc(C2=CC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)ON2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is VGYDACJKKMSLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6NO3/c1-10-7-11(5-6-14(10)16(27)28)15-9-17(29-26-15,19(23,24)25)12-3-2-4-13(8-12)18(20,21)22/h2-9,26H,1H3,(H,27,28).
What are the key properties of 2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid?
2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 417.31 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 91382874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).