3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one

C9H6F2N2O2 — CID 136952838

IUPAC3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(C(F)F)cc2)no1
InChIInChI=1S/C9H6F2N2O2/c10-7(11)5-1-3-6(4-2-5)8-12-9(14)15-13-8/h1-4,7H,(H,12,13,14)
InChIKeyGULOJRUOMLJWQE-UHFFFAOYSA-N
MW212.16 g/mol
LogP1.97
Rot. Bonds2

About 3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136952838) has the molecular formula C9H6F2N2O2 and a molecular weight of 212.16 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136952838
Molecular FormulaC9H6F2N2O2
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(C(F)F)cc2)no1
InChIInChI=1S/C9H6F2N2O2/c10-7(11)5-1-3-6(4-2-5)8-12-9(14)15-13-8/h1-4,7H,(H,12,13,14)
InChIKeyGULOJRUOMLJWQE-UHFFFAOYSA-N
XLogP1.97
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136952838) is 3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(C(F)F)cc2)no1.
What is the InChIKey of 3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is GULOJRUOMLJWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O2/c10-7(11)5-1-3-6(4-2-5)8-12-9(14)15-13-8/h1-4,7H,(H,12,13,14).
What are the key properties of 3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 212.16 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136952838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).