4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one

C16H10ClF3N2O2 — CID 135368843

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(F)cc2F)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C16H10ClF3N2O2/c17-12-2-1-3-13(19)11(12)8-22-15(21-24-16(22)23)6-9-4-5-10(18)7-14(9)20/h1-5,7H,6,8H2
InChIKeyZIGOWGUNEFEUKR-UHFFFAOYSA-N
MW354.72 g/mol
LogP3.55
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one

4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135368843) has the molecular formula C16H10ClF3N2O2 and a molecular weight of 354.72 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID135368843
Molecular FormulaC16H10ClF3N2O2
Molecular Weight354.72 g/mol
Exact Mass354.04
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(F)cc2F)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C16H10ClF3N2O2/c17-12-2-1-3-13(19)11(12)8-22-15(21-24-16(22)23)6-9-4-5-10(18)7-14(9)20/h1-5,7H,6,8H2
InChIKeyZIGOWGUNEFEUKR-UHFFFAOYSA-N
XLogP3.55
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one (CID 135368843) is 4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2ccc(F)cc2F)n1Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is ZIGOWGUNEFEUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O2/c17-12-2-1-3-13(19)11(12)8-22-15(21-24-16(22)23)6-9-4-5-10(18)7-14(9)20/h1-5,7H,6,8H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 354.72 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135368843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).