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

C14H14F2N2O3 — CID 62933767

IUPAC4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(-c2cc(F)ccc2F)o1
InChIInChI=1S/C14H14F2N2O3/c1-14(2,7-12(19)20)6-11-17-18-13(21-11)9-5-8(15)3-4-10(9)16/h3-5H,6-7H2,1-2H3,(H,19,20)
InChIKeyZRFZILYXVUMKRO-UHFFFAOYSA-N
MW296.27 g/mol
LogP3.06
Rot. Bonds5

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

4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 62933767) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is 4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID62933767
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Name4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(-c2cc(F)ccc2F)o1
InChIInChI=1S/C14H14F2N2O3/c1-14(2,7-12(19)20)6-11-17-18-13(21-11)9-5-8(15)3-4-10(9)16/h3-5H,6-7H2,1-2H3,(H,19,20)
InChIKeyZRFZILYXVUMKRO-UHFFFAOYSA-N
XLogP3.06
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62934626
4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 118337274
4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54930127
4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 107940461
4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62934630
4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62933251
3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55182108
3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62934117
N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139410
N-[2-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62164500
4-[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965702
3,3-dimethyl-4-(5-pentan-3-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 62934285

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (CID 62933767) is 4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nnc(-c2cc(F)ccc2F)o1.
What is the InChIKey of 4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is ZRFZILYXVUMKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c1-14(2,7-12(19)20)6-11-17-18-13(21-11)9-5-8(15)3-4-10(9)16/h3-5H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 296.27 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 62933767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).