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

C16H11BrF2N2O2 — CID 135368837

IUPAC4-[(2-bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(F)cc2)n1Cc1cc(F)ccc1Br
InChIInChI=1S/C16H11BrF2N2O2/c17-14-6-5-13(19)8-11(14)9-21-15(20-23-16(21)22)7-10-1-3-12(18)4-2-10/h1-6,8H,7,9H2
InChIKeyVGJYNKUSJQTBNZ-UHFFFAOYSA-N
MW381.18 g/mol
LogP3.52
Rot. Bonds4

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

4-[(2-bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135368837) has the molecular formula C16H11BrF2N2O2 and a molecular weight of 381.18 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID135368837
Molecular FormulaC16H11BrF2N2O2
Molecular Weight381.18 g/mol
Exact Mass380.00
IUPAC Name4-[(2-bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(F)cc2)n1Cc1cc(F)ccc1Br
InChIInChI=1S/C16H11BrF2N2O2/c17-14-6-5-13(19)8-11(14)9-21-15(20-23-16(21)22)7-10-1-3-12(18)4-2-10/h1-6,8H,7,9H2
InChIKeyVGJYNKUSJQTBNZ-UHFFFAOYSA-N
XLogP3.52
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(2-bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (CID 135368837) is 4-[(2-bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(2-bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2ccc(F)cc2)n1Cc1cc(F)ccc1Br.
What is the InChIKey of 4-[(2-bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is VGJYNKUSJQTBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N2O2/c17-14-6-5-13(19)8-11(14)9-21-15(20-23-16(21)22)7-10-1-3-12(18)4-2-10/h1-6,8H,7,9H2.
What are the key properties of 4-[(2-bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
4-[(2-bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 381.18 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135368837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).