3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one

C16H11F3N2O2 — CID 135369038

IUPAC3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(F)cc2F)n1Cc1ccc(F)cc1
InChIInChI=1S/C16H11F3N2O2/c17-12-4-1-10(2-5-12)9-21-15(20-23-16(21)22)7-11-3-6-13(18)8-14(11)19/h1-6,8H,7,9H2
InChIKeyWDCHTAFOCQSUBO-UHFFFAOYSA-N
MW320.27 g/mol
LogP2.89
Rot. Bonds4

About 3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one

3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135369038) has the molecular formula C16H11F3N2O2 and a molecular weight of 320.27 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID135369038
Molecular FormulaC16H11F3N2O2
Molecular Weight320.27 g/mol
Exact Mass320.08
IUPAC Name3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(F)cc2F)n1Cc1ccc(F)cc1
InChIInChI=1S/C16H11F3N2O2/c17-12-4-1-10(2-5-12)9-21-15(20-23-16(21)22)7-11-3-6-13(18)8-14(11)19/h1-6,8H,7,9H2
InChIKeyWDCHTAFOCQSUBO-UHFFFAOYSA-N
XLogP2.89
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (CID 135369038) is 3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2ccc(F)cc2F)n1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is WDCHTAFOCQSUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2/c17-12-4-1-10(2-5-12)9-21-15(20-23-16(21)22)7-11-3-6-13(18)8-14(11)19/h1-6,8H,7,9H2.
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 320.27 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135369038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).