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

C12H11FN2O3 — CID 167428087

IUPAC2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H11FN2O3/c1-12(2,11(16)17)10-14-9(18-15-10)7-3-5-8(13)6-4-7/h3-6H,1-2H3,(H,16,17)
InChIKeyBHFIEFNVTFOKBU-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.24
Rot. Bonds3

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

2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid (PubChem CID 167428087) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid
PubChem CID167428087
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H11FN2O3/c1-12(2,11(16)17)10-14-9(18-15-10)7-3-5-8(13)6-4-7/h3-6H,1-2H3,(H,16,17)
InChIKeyBHFIEFNVTFOKBU-UHFFFAOYSA-N
XLogP2.24
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide
CID 156856559
N-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,2-dimethylpropanamide
CID 53098271
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 23379881
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-phenylmethanone
CID 154721844
2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid
CID 163871319
4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116705027
2-[3,5-bis(4-fluorophenyl)phenyl]-2-methylpropanoic acid
CID 130367899
2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)anilino]ethanol
CID 60837428
2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]-2-methylpropan-1-ol
CID 115640871
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-fluorophenol
CID 136809747
2-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 61326285

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid (CID 167428087) is 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid?
The InChIKey is BHFIEFNVTFOKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-12(2,11(16)17)10-14-9(18-15-10)7-3-5-8(13)6-4-7/h3-6H,1-2H3,(H,16,17).
What are the key properties of 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid?
2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid has a molecular weight of 250.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 167428087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).