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

C6H4F3NO3 — CID 2775645

IUPAC3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C6H4F3NO3/c1-2-3(5(11)12)4(13-10-2)6(7,8)9/h1H3,(H,11,12)
InChIKeyOVSIITLIIHGESH-UHFFFAOYSA-N
MW195.10 g/mol
LogP1.70
Rot. Bonds1

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

3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 2775645) has the molecular formula C6H4F3NO3 and a molecular weight of 195.10 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
PubChem CID2775645
Molecular FormulaC6H4F3NO3
Molecular Weight195.10 g/mol
Exact Mass195.01
IUPAC Name3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C6H4F3NO3/c1-2-3(5(11)12)4(13-10-2)6(7,8)9/h1H3,(H,11,12)
InChIKeyOVSIITLIIHGESH-UHFFFAOYSA-N
XLogP1.70
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Dimethyl-4-(hydroxymethyl)isoxazole
CID 289575
5-Ethyl-3-methyl-1,2-oxazole-4-carboxylic acid
CID 3918899
3,5-Dimethylisoxazole-4-carboxylic acid
CID 75636
3-Ethyl-5-methyl-1,2-oxazole-4-carboxylic acid
CID 2063310
3-Methyl-5-(propan-2-yl)-1,2-oxazole-4-carboxylic acid
CID 4962165
Ethyl 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate
CID 2781473
5-Methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
CID 22456639
5-(Difluoromethyl)-3,4-dimethyl-1,2-oxazole
CID 90397373
5-methyl-3-propyl-1,2-oxazole-4-carboxylic Acid
CID 2727349
3,5-Diethyl-isoxazole-4-carboxylic acid
CID 2758242
3-Isopropyl-5-methyl-isoxazole-4-carboxylic acid
CID 6484242
3-(Tert-butyl)-5-methylisoxazole-4-carboxylic acid
CID 28275739

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid (CID 2775645) is 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid is Cc1noc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is OVSIITLIIHGESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO3/c1-2-3(5(11)12)4(13-10-2)6(7,8)9/h1H3,(H,11,12).
What are the key properties of 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 195.10 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 2775645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).