ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

C14H12BrFN2O3 — CID 82789213

IUPACethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(-c3ccc(F)c(Br)c3)no2)CC1
InChIInChI=1S/C14H12BrFN2O3/c1-2-20-13(19)14(5-6-14)12-17-11(18-21-12)8-3-4-10(16)9(15)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyOWAHGCIBHJUORP-UHFFFAOYSA-N
MW355.16 g/mol
LogP3.23
Rot. Bonds4

About ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 82789213) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID82789213
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Nameethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(-c3ccc(F)c(Br)c3)no2)CC1
InChIInChI=1S/C14H12BrFN2O3/c1-2-20-13(19)14(5-6-14)12-17-11(18-21-12)8-3-4-10(16)9(15)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyOWAHGCIBHJUORP-UHFFFAOYSA-N
XLogP3.23
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 82789213) is ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2nc(-c3ccc(F)c(Br)c3)no2)CC1.
What is the InChIKey of ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is OWAHGCIBHJUORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-2-20-13(19)14(5-6-14)12-17-11(18-21-12)8-3-4-10(16)9(15)7-8/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 355.16 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 82789213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).