4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid

C9H12F2N2O3 — CID 62933256

IUPAC4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(C(F)F)o1
InChIInChI=1S/C9H12F2N2O3/c1-9(2,4-6(14)15)3-5-12-13-8(16-5)7(10)11/h7H,3-4H2,1-2H3,(H,14,15)
InChIKeyARBMTAOVDOEGGK-UHFFFAOYSA-N
MW234.20 g/mol
LogP2.05
Rot. Bonds5

About 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid

4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 62933256) has the molecular formula C9H12F2N2O3 and a molecular weight of 234.20 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID62933256
Molecular FormulaC9H12F2N2O3
Molecular Weight234.20 g/mol
Exact Mass234.08
IUPAC Name4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(C(F)F)o1
InChIInChI=1S/C9H12F2N2O3/c1-9(2,4-6(14)15)3-5-12-13-8(16-5)7(10)11/h7H,3-4H2,1-2H3,(H,14,15)
InChIKeyARBMTAOVDOEGGK-UHFFFAOYSA-N
XLogP2.05
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (CID 62933256) is 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nnc(C(F)F)o1.
What is the InChIKey of 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is ARBMTAOVDOEGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O3/c1-9(2,4-6(14)15)3-5-12-13-8(16-5)7(10)11/h7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 234.20 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 62933256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).