4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid

C11H5ClF3NO3 — CID 67121077

IUPAC4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C11H5ClF3NO3/c12-7-8(10(17)18)16-19-9(7)5-1-3-6(4-2-5)11(13,14)15/h1-4H,(H,17,18)
InChIKeyRCJVKSCBYITKHE-UHFFFAOYSA-N
MW291.61 g/mol
LogP3.71
Rot. Bonds2

About 4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid

4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 67121077) has the molecular formula C11H5ClF3NO3 and a molecular weight of 291.61 g/mol. Its IUPAC name is 4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID67121077
Molecular FormulaC11H5ClF3NO3
Molecular Weight291.61 g/mol
Exact Mass290.99
IUPAC Name4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C11H5ClF3NO3/c12-7-8(10(17)18)16-19-9(7)5-1-3-6(4-2-5)11(13,14)15/h1-4H,(H,17,18)
InChIKeyRCJVKSCBYITKHE-UHFFFAOYSA-N
XLogP3.71
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.61
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Phenyl-3-isoxazolecarboxylic acid
CID 151916
5-(4-Fluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1096392
5-(4-Methylphenyl)isoxazole-3-carboxylic acid
CID 973883
1-(4-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)-5-methylisoxazol-3-yl)butan-1-one
CID 10272000
5-(2-Chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1090977
5-(4-Chlorophenyl)isoxazole-3-carboxylic acid
CID 1133644
5-(3,4-Difluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 33679719
5-{4-[3-(Trifluoromethyl)phenyl]phenyl}-1,2-oxazole-3-carboxylic acid
CID 17759719
5-(2,4-Dichlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1302354
5-(2-Fluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 16782394
4,5-Diphenylisoxazole-3-carboxylic acid
CID 58537218
5-(2-Chloro-4-cyclopropylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid
CID 118514707

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 67121077) is 4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl.
What is the InChIKey of 4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is RCJVKSCBYITKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3NO3/c12-7-8(10(17)18)16-19-9(7)5-1-3-6(4-2-5)11(13,14)15/h1-4H,(H,17,18).
What are the key properties of 4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 291.61 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 67121077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).