2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde

C12H7F2NO4 — CID 122477259

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde
SMILESCc1oc(-c2ccc3c(c2)OC(F)(F)O3)nc1C=O
InChIInChI=1S/C12H7F2NO4/c1-6-8(5-16)15-11(17-6)7-2-3-9-10(4-7)19-12(13,14)18-9/h2-5H,1H3
InChIKeyAFABEFDCTCHBHA-UHFFFAOYSA-N
MW267.19 g/mol
LogP2.78
Rot. Bonds2

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde (PubChem CID 122477259) has the molecular formula C12H7F2NO4 and a molecular weight of 267.19 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde
PubChem CID122477259
Molecular FormulaC12H7F2NO4
Molecular Weight267.19 g/mol
Exact Mass267.03
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde
SMILESCc1oc(-c2ccc3c(c2)OC(F)(F)O3)nc1C=O
InChIInChI=1S/C12H7F2NO4/c1-6-8(5-16)15-11(17-6)7-2-3-9-10(4-7)19-12(13,14)18-9/h2-5H,1H3
InChIKeyAFABEFDCTCHBHA-UHFFFAOYSA-N
XLogP2.78
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde (CID 122477259) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde is Cc1oc(-c2ccc3c(c2)OC(F)(F)O3)nc1C=O.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde?
The InChIKey is AFABEFDCTCHBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NO4/c1-6-8(5-16)15-11(17-6)7-2-3-9-10(4-7)19-12(13,14)18-9/h2-5H,1H3.
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde has a molecular weight of 267.19 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 122477259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).