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

C14H15FN2O3 — CID 62934626

IUPAC4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C14H15FN2O3/c1-14(2,8-12(18)19)7-11-16-17-13(20-11)9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyNROHDIHRQIFEOJ-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.92
Rot. Bonds5

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

4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 62934626) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID62934626
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C14H15FN2O3/c1-14(2,8-12(18)19)7-11-16-17-13(20-11)9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyNROHDIHRQIFEOJ-UHFFFAOYSA-N
XLogP2.92
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62933767
4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62933251
4-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62934630
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
tert-butyl N-[1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl]carbamate
CID 118418714
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39352729
4-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 55184922
4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 107940461
3,3-dimethyl-4-(5-pentan-3-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 62934285
4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 118337274
4-[5-(3,3-dimethylbutyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 114212425

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (CID 62934626) is 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is NROHDIHRQIFEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-14(2,8-12(18)19)7-11-16-17-13(20-11)9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 278.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 62934626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).