5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid

C10H6F2N2O4 — CID 39358044

IUPAC5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESO=C(O)c1nnc(COc2ccc(F)c(F)c2)o1
InChIInChI=1S/C10H6F2N2O4/c11-6-2-1-5(3-7(6)12)17-4-8-13-14-9(18-8)10(15)16/h1-3H,4H2,(H,15,16)
InChIKeyKGZXIVJFCLCVCE-UHFFFAOYSA-N
MW256.16 g/mol
LogP1.62
Rot. Bonds4

About 5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid

5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 39358044) has the molecular formula C10H6F2N2O4 and a molecular weight of 256.16 g/mol. Its IUPAC name is 5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID39358044
Molecular FormulaC10H6F2N2O4
Molecular Weight256.16 g/mol
Exact Mass256.03
IUPAC Name5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESO=C(O)c1nnc(COc2ccc(F)c(F)c2)o1
InChIInChI=1S/C10H6F2N2O4/c11-6-2-1-5(3-7(6)12)17-4-8-13-14-9(18-8)10(15)16/h1-3H,4H2,(H,15,16)
InChIKeyKGZXIVJFCLCVCE-UHFFFAOYSA-N
XLogP1.62
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid (CID 39358044) is 5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid is O=C(O)c1nnc(COc2ccc(F)c(F)c2)o1.
What is the InChIKey of 5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is KGZXIVJFCLCVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2O4/c11-6-2-1-5(3-7(6)12)17-4-8-13-14-9(18-8)10(15)16/h1-3H,4H2,(H,15,16).
What are the key properties of 5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid?
5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 256.16 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 39358044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).