[5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine

C13H9BrFN3O2 — CID 82809820

IUPAC[5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
SMILESNCc1ccc(-c2nc(-c3ccc(F)c(Br)c3)no2)o1
InChIInChI=1S/C13H9BrFN3O2/c14-9-5-7(1-3-10(9)15)12-17-13(20-18-12)11-4-2-8(6-16)19-11/h1-5H,6,16H2
InChIKeyFFOJWUSIMDWWID-UHFFFAOYSA-N
MW338.14 g/mol
LogP3.36
Rot. Bonds3

About [5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine

[5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine (PubChem CID 82809820) has the molecular formula C13H9BrFN3O2 and a molecular weight of 338.14 g/mol. Its IUPAC name is [5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
PubChem CID82809820
Molecular FormulaC13H9BrFN3O2
Molecular Weight338.14 g/mol
Exact Mass336.99
IUPAC Name[5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
SMILESNCc1ccc(-c2nc(-c3ccc(F)c(Br)c3)no2)o1
InChIInChI=1S/C13H9BrFN3O2/c14-9-5-7(1-3-10(9)15)12-17-13(20-18-12)11-4-2-8(6-16)19-11/h1-5H,6,16H2
InChIKeyFFOJWUSIMDWWID-UHFFFAOYSA-N
XLogP3.36
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine?
The IUPAC name of [5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine (CID 82809820) is [5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine.
What is the SMILES notation for [5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine?
The canonical SMILES for [5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine is NCc1ccc(-c2nc(-c3ccc(F)c(Br)c3)no2)o1.
What is the InChIKey of [5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine?
The InChIKey is FFOJWUSIMDWWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O2/c14-9-5-7(1-3-10(9)15)12-17-13(20-18-12)11-4-2-8(6-16)19-11/h1-5H,6,16H2.
What are the key properties of [5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine?
[5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine has a molecular weight of 338.14 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine is sourced from PubChem (CID 82809820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).