2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine

C12H13BrFN3O2 — CID 65203605

IUPAC2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCC(C)(N)c1noc(COc2ccc(Br)c(F)c2)n1
InChIInChI=1S/C12H13BrFN3O2/c1-12(2,15)11-16-10(19-17-11)6-18-7-3-4-8(13)9(14)5-7/h3-5H,6,15H2,1-2H3
InChIKeyFGXAUXBOUNVIAR-UHFFFAOYSA-N
MW330.16 g/mol
LogP2.74
Rot. Bonds4

About 2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine

2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (PubChem CID 65203605) has the molecular formula C12H13BrFN3O2 and a molecular weight of 330.16 g/mol. Its IUPAC name is 2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.

Molecular Properties

Compound Name2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
PubChem CID65203605
Molecular FormulaC12H13BrFN3O2
Molecular Weight330.16 g/mol
Exact Mass329.02
IUPAC Name2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCC(C)(N)c1noc(COc2ccc(Br)c(F)c2)n1
InChIInChI=1S/C12H13BrFN3O2/c1-12(2,15)11-16-10(19-17-11)6-18-7-3-4-8(13)9(14)5-7/h3-5H,6,15H2,1-2H3
InChIKeyFGXAUXBOUNVIAR-UHFFFAOYSA-N
XLogP2.74
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The IUPAC name of 2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (CID 65203605) is 2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.
What is the SMILES notation for 2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The canonical SMILES for 2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is CC(C)(N)c1noc(COc2ccc(Br)c(F)c2)n1.
What is the InChIKey of 2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The InChIKey is FGXAUXBOUNVIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O2/c1-12(2,15)11-16-10(19-17-11)6-18-7-3-4-8(13)9(14)5-7/h3-5H,6,15H2,1-2H3.
What are the key properties of 2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine has a molecular weight of 330.16 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromo-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is sourced from PubChem (CID 65203605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).