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

C12H8F3NO3 — CID 18696016

IUPAC3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O
InChIInChI=1S/C12H8F3NO3/c1-6-9(11(17)18)10(19-16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
InChIKeyKKBNIKSAHYTCBK-UHFFFAOYSA-N
MW271.19 g/mol
LogP3.37
Rot. Bonds2

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

3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 18696016) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid
PubChem CID18696016
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O
InChIInChI=1S/C12H8F3NO3/c1-6-9(11(17)18)10(19-16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
InChIKeyKKBNIKSAHYTCBK-UHFFFAOYSA-N
XLogP3.37
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid (CID 18696016) is 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid is Cc1noc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is KKBNIKSAHYTCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-6-9(11(17)18)10(19-16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18).
What are the key properties of 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid?
3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 271.19 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 18696016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).