2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid

C13H12F3NO4 — CID 89157493

IUPAC2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(OC(F)(F)F)cc2)N(C)O1
InChIInChI=1S/C13H12F3NO4/c1-7-10(12(18)19)11(17(2)21-7)8-3-5-9(6-4-8)20-13(14,15)16/h3-6,11H,1-2H3,(H,18,19)
InChIKeyMFLSERZHSFBVPB-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.86
Rot. Bonds3

About 2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid

2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid (PubChem CID 89157493) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is 2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid
PubChem CID89157493
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(OC(F)(F)F)cc2)N(C)O1
InChIInChI=1S/C13H12F3NO4/c1-7-10(12(18)19)11(17(2)21-7)8-3-5-9(6-4-8)20-13(14,15)16/h3-6,11H,1-2H3,(H,18,19)
InChIKeyMFLSERZHSFBVPB-UHFFFAOYSA-N
XLogP2.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-azaniumyl-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 44449108
(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic Acid
CID 11736387
Ethyl 5-hydroxy-3-(4-methoxyphenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate
CID 2766901
3-Amino-3-(4-(trifluoromethoxy)phenyl)propanoic acid
CID 2768460
3-(4-Methoxyphenyl)-2-methyl-4-methylidene-1,2-oxazolidin-5-one
CID 44408646
Methyl 4-hydroxy-5-oxo-2-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrrole-3-carboxylate
CID 162416011
3-(3-Acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid
CID 2889236
3-Azapentanedioic acid, 3-carboxymethyl-
CID 23422748
(R)-3-Amino-3-(4-(difluoromethoxy)phenyl)propanoic acid
CID 2342013
(3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 7021002
2,2-Difluoro-3-(tert-butoxycarbonylamino)-3-(4-methoxyphenyl)propionic acid
CID 10782709
4-Piperidin-1-yl-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 66722020

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid (CID 89157493) is 2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid is CC1=C(C(=O)O)C(c2ccc(OC(F)(F)F)cc2)N(C)O1.
What is the InChIKey of 2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid?
The InChIKey is MFLSERZHSFBVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c1-7-10(12(18)19)11(17(2)21-7)8-3-5-9(6-4-8)20-13(14,15)16/h3-6,11H,1-2H3,(H,18,19).
What are the key properties of 2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid?
2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3H-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 89157493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).