4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde

C14H5F11N2O2 — CID 18671301

IUPAC4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde
SMILESO=Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(C(F)(F)C(F)(F)F)O2)cc1
InChIInChI=1S/C14H5F11N2O2/c15-10(16,12(17,18)19)9-27-11(13(20,21)22,14(23,24)25)26-8(29-9)7-3-1-6(5-28)2-4-7/h1-5H
InChIKeyNUMHSYASJDYAIG-UHFFFAOYSA-N
MW442.18 g/mol
LogP4.69
Rot. Bonds3

About 4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde

4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde (PubChem CID 18671301) has the molecular formula C14H5F11N2O2 and a molecular weight of 442.18 g/mol. Its IUPAC name is 4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde
PubChem CID18671301
Molecular FormulaC14H5F11N2O2
Molecular Weight442.18 g/mol
Exact Mass442.02
IUPAC Name4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde
SMILESO=Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(C(F)(F)C(F)(F)F)O2)cc1
InChIInChI=1S/C14H5F11N2O2/c15-10(16,12(17,18)19)9-27-11(13(20,21)22,14(23,24)25)26-8(29-9)7-3-1-6(5-28)2-4-7/h1-5H
InChIKeyNUMHSYASJDYAIG-UHFFFAOYSA-N
XLogP4.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.18
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde?
The IUPAC name of 4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde (CID 18671301) is 4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde.
What is the SMILES notation for 4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde?
The canonical SMILES for 4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde is O=Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(C(F)(F)C(F)(F)F)O2)cc1.
What is the InChIKey of 4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde?
The InChIKey is NUMHSYASJDYAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F11N2O2/c15-10(16,12(17,18)19)9-27-11(13(20,21)22,14(23,24)25)26-8(29-9)7-3-1-6(5-28)2-4-7/h1-5H.
What are the key properties of 4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde?
4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde has a molecular weight of 442.18 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]benzaldehyde is sourced from PubChem (CID 18671301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).