3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid

C13H9F6NO4 — CID 91611398

IUPAC3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)C1=C(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)NOC1
InChIInChI=1S/C13H9F6NO4/c14-12(15,16)11(23,13(17,18)19)7-3-1-6(2-4-7)9-8(10(21)22)5-24-20-9/h1-4,20,23H,5H2,(H,21,22)
InChIKeyALXKOFMBUQNMGX-UHFFFAOYSA-N
MW357.21 g/mol
LogP2.33
Rot. Bonds3

About 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid

3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid (PubChem CID 91611398) has the molecular formula C13H9F6NO4 and a molecular weight of 357.21 g/mol. Its IUPAC name is 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid
PubChem CID91611398
Molecular FormulaC13H9F6NO4
Molecular Weight357.21 g/mol
Exact Mass357.04
IUPAC Name3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)C1=C(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)NOC1
InChIInChI=1S/C13H9F6NO4/c14-12(15,16)11(23,13(17,18)19)7-3-1-6(2-4-7)9-8(10(21)22)5-24-20-9/h1-4,20,23H,5H2,(H,21,22)
InChIKeyALXKOFMBUQNMGX-UHFFFAOYSA-N
XLogP2.33
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 90807951
Methyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 91087449

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid (CID 91611398) is 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid is O=C(O)C1=C(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)NOC1.
What is the InChIKey of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid?
The InChIKey is ALXKOFMBUQNMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO4/c14-12(15,16)11(23,13(17,18)19)7-3-1-6(2-4-7)9-8(10(21)22)5-24-20-9/h1-4,20,23H,5H2,(H,21,22).
What are the key properties of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid?
3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid has a molecular weight of 357.21 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 91611398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).