4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde

C8H9F2NO3 — CID 169165549

IUPAC4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde
SMILESCC(C)(O)c1nc(C(F)F)c(C=O)o1
InChIInChI=1S/C8H9F2NO3/c1-8(2,13)7-11-5(6(9)10)4(3-12)14-7/h3,6,13H,1-2H3
InChIKeyXOLRZHUCQFTTHM-UHFFFAOYSA-N
MW205.16 g/mol
LogP1.65
Rot. Bonds3

About 4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde

4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde (PubChem CID 169165549) has the molecular formula C8H9F2NO3 and a molecular weight of 205.16 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde
PubChem CID169165549
Molecular FormulaC8H9F2NO3
Molecular Weight205.16 g/mol
Exact Mass205.06
IUPAC Name4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde
SMILESCC(C)(O)c1nc(C(F)F)c(C=O)o1
InChIInChI=1S/C8H9F2NO3/c1-8(2,13)7-11-5(6(9)10)4(3-12)14-7/h3,6,13H,1-2H3
InChIKeyXOLRZHUCQFTTHM-UHFFFAOYSA-N
XLogP1.65
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde?
The IUPAC name of 4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde (CID 169165549) is 4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde.
What is the SMILES notation for 4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde?
The canonical SMILES for 4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde is CC(C)(O)c1nc(C(F)F)c(C=O)o1.
What is the InChIKey of 4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde?
The InChIKey is XOLRZHUCQFTTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO3/c1-8(2,13)7-11-5(6(9)10)4(3-12)14-7/h3,6,13H,1-2H3.
What are the key properties of 4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde?
4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde has a molecular weight of 205.16 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazole-5-carbaldehyde is sourced from PubChem (CID 169165549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).