2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole

C12H10BrFN2O2 — CID 47073114

IUPAC2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole
SMILESFc1cc(Br)ccc1OCc1nnc(C2CC2)o1
InChIInChI=1S/C12H10BrFN2O2/c13-8-3-4-10(9(14)5-8)17-6-11-15-16-12(18-11)7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyJOKGDNZZBYQILU-UHFFFAOYSA-N
MW313.13 g/mol
LogP3.43
Rot. Bonds4

About 2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole

2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole (PubChem CID 47073114) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole
PubChem CID47073114
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole
SMILESFc1cc(Br)ccc1OCc1nnc(C2CC2)o1
InChIInChI=1S/C12H10BrFN2O2/c13-8-3-4-10(9(14)5-8)17-6-11-15-16-12(18-11)7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyJOKGDNZZBYQILU-UHFFFAOYSA-N
XLogP3.43
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole (CID 47073114) is 2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole is Fc1cc(Br)ccc1OCc1nnc(C2CC2)o1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole?
The InChIKey is JOKGDNZZBYQILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c13-8-3-4-10(9(14)5-8)17-6-11-15-16-12(18-11)7-1-2-7/h3-5,7H,1-2,6H2.
What are the key properties of 2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole?
2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole has a molecular weight of 313.13 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenoxy)methyl]-5-cyclopropyl-1,3,4-oxadiazole is sourced from PubChem (CID 47073114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).