ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate

C14H15FN2O3 — CID 64759934

IUPACethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)c2ccc(F)cc2)no1
InChIInChI=1S/C14H15FN2O3/c1-4-19-12(18)11-16-13(17-20-11)14(2,3)9-5-7-10(15)8-6-9/h5-8H,4H2,1-3H3
InChIKeyXLQSVLDAXSWNDG-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.71
Rot. Bonds4

About ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 64759934) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID64759934
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Nameethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)c2ccc(F)cc2)no1
InChIInChI=1S/C14H15FN2O3/c1-4-19-12(18)11-16-13(17-20-11)14(2,3)9-5-7-10(15)8-6-9/h5-8H,4H2,1-3H3
InChIKeyXLQSVLDAXSWNDG-UHFFFAOYSA-N
XLogP2.71
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate
CID 168885311
[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 64759373
ethyl 3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 67454300
ethyl 3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole-5-carboxylate
CID 81273600
(1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900127
(1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904161
1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 64759381
N-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 64769762
N-ethyl-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 64768786
1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 64769367
cyclopropyl-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 64759558
ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63358352

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate (CID 64759934) is ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(C(C)(C)c2ccc(F)cc2)no1.
What is the InChIKey of ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is XLQSVLDAXSWNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-4-19-12(18)11-16-13(17-20-11)14(2,3)9-5-7-10(15)8-6-9/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 278.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 64759934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).