3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one

C12H12F2N2O4 — CID 71919413

IUPAC3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one
SMILESCOCc1nn(Cc2ccc(OC(F)F)cc2)c(=O)o1
InChIInChI=1S/C12H12F2N2O4/c1-18-7-10-15-16(12(17)20-10)6-8-2-4-9(5-3-8)19-11(13)14/h2-5,11H,6-7H2,1H3
InChIKeyKNCRURUIESDHLE-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.63
Rot. Bonds6

About 3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one

3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one (PubChem CID 71919413) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one
PubChem CID71919413
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one
SMILESCOCc1nn(Cc2ccc(OC(F)F)cc2)c(=O)o1
InChIInChI=1S/C12H12F2N2O4/c1-18-7-10-15-16(12(17)20-10)6-8-2-4-9(5-3-8)19-11(13)14/h2-5,11H,6-7H2,1H3
InChIKeyKNCRURUIESDHLE-UHFFFAOYSA-N
XLogP1.63
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one (CID 71919413) is 3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one is COCc1nn(Cc2ccc(OC(F)F)cc2)c(=O)o1.
What is the InChIKey of 3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one?
The InChIKey is KNCRURUIESDHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c1-18-7-10-15-16(12(17)20-10)6-8-2-4-9(5-3-8)19-11(13)14/h2-5,11H,6-7H2,1H3.
What are the key properties of 3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one?
3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one has a molecular weight of 286.23 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)phenyl]methyl]-5-(methoxymethyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 71919413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).