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

C12H11FN2O3 — CID 6621753

IUPACethyl 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C12H11FN2O3/c1-2-17-12(16)11-15-14-10(18-11)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3
InChIKeyIWIIMYLHXRCCEB-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.98
Rot. Bonds4

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

ethyl 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 6621753) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID6621753
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Nameethyl 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C12H11FN2O3/c1-2-17-12(16)11-15-14-10(18-11)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3
InChIKeyIWIIMYLHXRCCEB-UHFFFAOYSA-N
XLogP1.98
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate (CID 6621753) is ethyl 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(Cc2ccc(F)cc2)o1.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is IWIIMYLHXRCCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-2-17-12(16)11-15-14-10(18-11)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 250.23 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 6621753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).