4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid

C5H3F2NO3 — CID 84651492

IUPAC4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1nocc1C(F)F
InChIInChI=1S/C5H3F2NO3/c6-4(7)2-1-11-8-3(2)5(9)10/h1,4H,(H,9,10)
InChIKeyNSGKMWCTZSIIHG-UHFFFAOYSA-N
MW163.08 g/mol
LogP1.31
Rot. Bonds2

About 4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid

4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 84651492) has the molecular formula C5H3F2NO3 and a molecular weight of 163.08 g/mol. Its IUPAC name is 4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID84651492
Molecular FormulaC5H3F2NO3
Molecular Weight163.08 g/mol
Exact Mass163.01
IUPAC Name4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1nocc1C(F)F
InChIInChI=1S/C5H3F2NO3/c6-4(7)2-1-11-8-3(2)5(9)10/h1,4H,(H,9,10)
InChIKeyNSGKMWCTZSIIHG-UHFFFAOYSA-N
XLogP1.31
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.08
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-1,2-oxazole-3-carboxylic acid
CID 21893605
4-Ethyl-1,2-oxazole-3-carboxylic acid
CID 53421780
Methyl 4-methyl-1,2-oxazole-3-carboxylate
CID 122129777
Ethyl 4-(trifluoromethyl)isoxazole-3-carboxylate
CID 68719872
(4-Methylisoxazol-3-yl)methanol
CID 13492096
4-(Trifluoromethyl)isoxazole-3-carboxylic acid
CID 68721568
4-(Fluoromethyl)-1,2-oxazole-3-carboxylic acid
CID 70038557
4-(2,2,2-Trifluoroethyl)isoxazole-3-carboxylic acid
CID 157030729
1,2-Oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162333064
4-(2-Fluoropropan-2-yl)-1,2-oxazole-3-carboxylic acid
CID 166169944
Lithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate
CID 169172759
4-Fluoro-1,2-oxazole-3-carboxylic acid
CID 170551163

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid (CID 84651492) is 4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1nocc1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is NSGKMWCTZSIIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F2NO3/c6-4(7)2-1-11-8-3(2)5(9)10/h1,4H,(H,9,10).
What are the key properties of 4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid?
4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 163.08 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 84651492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).