5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde

C14H13F2NO2 — CID 122477399

IUPAC5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde
SMILESCC(C)(C)c1oc(-c2ccc(F)c(F)c2)nc1C=O
InChIInChI=1S/C14H13F2NO2/c1-14(2,3)12-11(7-18)17-13(19-12)8-4-5-9(15)10(16)6-8/h4-7H,1-3H3
InChIKeyQUIUBBWPGAOWOT-UHFFFAOYSA-N
MW265.26 g/mol
LogP3.73
Rot. Bonds2

About 5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde

5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde (PubChem CID 122477399) has the molecular formula C14H13F2NO2 and a molecular weight of 265.26 g/mol. Its IUPAC name is 5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde
PubChem CID122477399
Molecular FormulaC14H13F2NO2
Molecular Weight265.26 g/mol
Exact Mass265.09
IUPAC Name5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde
SMILESCC(C)(C)c1oc(-c2ccc(F)c(F)c2)nc1C=O
InChIInChI=1S/C14H13F2NO2/c1-14(2,3)12-11(7-18)17-13(19-12)8-4-5-9(15)10(16)6-8/h4-7H,1-3H3
InChIKeyQUIUBBWPGAOWOT-UHFFFAOYSA-N
XLogP3.73
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde (CID 122477399) is 5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde is CC(C)(C)c1oc(-c2ccc(F)c(F)c2)nc1C=O.
What is the InChIKey of 5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is QUIUBBWPGAOWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2/c1-14(2,3)12-11(7-18)17-13(19-12)8-4-5-9(15)10(16)6-8/h4-7H,1-3H3.
What are the key properties of 5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde?
5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 265.26 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 122477399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).