2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol

C13H12BrFN2O3 — CID 166311965

IUPAC2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol
SMILESCCOc1cc(-c2noc([C@H]3C[C@H]3F)n2)cc(Br)c1O
InChIInChI=1S/C13H12BrFN2O3/c1-2-19-10-4-6(3-8(14)11(10)18)12-16-13(20-17-12)7-5-9(7)15/h3-4,7,9,18H,2,5H2,1H3/t7-,9+/m0/s1
InChIKeyDELYIJVODGPIBP-IONNQARKSA-N
MW343.15 g/mol
LogP3.43
Rot. Bonds4

About 2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol

2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol (PubChem CID 166311965) has the molecular formula C13H12BrFN2O3 and a molecular weight of 343.15 g/mol. Its IUPAC name is 2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol.

Molecular Properties

Compound Name2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol
PubChem CID166311965
Molecular FormulaC13H12BrFN2O3
Molecular Weight343.15 g/mol
Exact Mass342.00
IUPAC Name2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol
SMILESCCOc1cc(-c2noc([C@H]3C[C@H]3F)n2)cc(Br)c1O
InChIInChI=1S/C13H12BrFN2O3/c1-2-19-10-4-6(3-8(14)11(10)18)12-16-13(20-17-12)7-5-9(7)15/h3-4,7,9,18H,2,5H2,1H3/t7-,9+/m0/s1
InChIKeyDELYIJVODGPIBP-IONNQARKSA-N
XLogP3.43
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol?
The IUPAC name of 2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol (CID 166311965) is 2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol.
What is the SMILES notation for 2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol?
The canonical SMILES for 2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol is CCOc1cc(-c2noc([C@H]3C[C@H]3F)n2)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol?
The InChIKey is DELYIJVODGPIBP-IONNQARKSA-N. The full InChI is InChI=1S/C13H12BrFN2O3/c1-2-19-10-4-6(3-8(14)11(10)18)12-16-13(20-17-12)7-5-9(7)15/h3-4,7,9,18H,2,5H2,1H3/t7-,9+/m0/s1.
What are the key properties of 2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol?
2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol has a molecular weight of 343.15 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-ethoxy-4-[5-[(1R,2R)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]phenol is sourced from PubChem (CID 166311965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).