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

C6H5F2NO3 — CID 154984070

IUPAC3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid
SMILESCC(F)(F)c1nocc1C(=O)O
InChIInChI=1S/C6H5F2NO3/c1-6(7,8)4-3(5(10)11)2-12-9-4/h2H,1H3,(H,10,11)
InChIKeyHLOFNMDCCWZMLV-UHFFFAOYSA-N
MW177.11 g/mol
LogP1.48
Rot. Bonds2

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

3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 154984070) has the molecular formula C6H5F2NO3 and a molecular weight of 177.11 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid
PubChem CID154984070
Molecular FormulaC6H5F2NO3
Molecular Weight177.11 g/mol
Exact Mass177.02
IUPAC Name3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid
SMILESCC(F)(F)c1nocc1C(=O)O
InChIInChI=1S/C6H5F2NO3/c1-6(7,8)4-3(5(10)11)2-12-9-4/h2H,1H3,(H,10,11)
InChIKeyHLOFNMDCCWZMLV-UHFFFAOYSA-N
XLogP1.48
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-aminopropan-2-yl)-1,2-oxazole-4-carboxylate;hydrochloride
CID 119031514
3-chloro-1,2-oxazole-4-carboxylic acid
CID 82417680
3-methoxy-1,2-oxazole-4-carboxylic acid
CID 24860323
2-[methyl-[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid
CID 110834982
3-[2-[(7-fluoro-1-benzofuran-4-yl)sulfonylamino]propan-2-yl]-1,2-oxazole-4-carboxylic acid
CID 167931313
2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]acetic acid
CID 110834984
3-(2-fluoropropan-2-yl)-1,2-benzoxazole-5-carboxylic acid
CID 84688135
3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid
CID 11535962
3-(4-propan-2-ylcyclohexyl)-1,2-oxazole-4-carboxylic acid
CID 125426240
[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone
CID 138035233
2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-3-carboxylic acid
CID 129319079
2,1-benzoxazole-4-carboxylic acid
CID 53422692

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid (CID 154984070) is 3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid is CC(F)(F)c1nocc1C(=O)O.
What is the InChIKey of 3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is HLOFNMDCCWZMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2NO3/c1-6(7,8)4-3(5(10)11)2-12-9-4/h2H,1H3,(H,10,11).
What are the key properties of 3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid?
3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 177.11 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 154984070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).