2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid

C11H8BrFN2O3 — CID 24878777

IUPAC2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(Cc2ccc(Br)cc2F)no1
InChIInChI=1S/C11H8BrFN2O3/c12-7-2-1-6(8(13)4-7)3-9-14-10(18-15-9)5-11(16)17/h1-2,4H,3,5H2,(H,16,17)
InChIKeyRYOLKKDHIDEXJL-UHFFFAOYSA-N
MW315.10 g/mol
LogP2.19
Rot. Bonds4

About 2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid

2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 24878777) has the molecular formula C11H8BrFN2O3 and a molecular weight of 315.10 g/mol. Its IUPAC name is 2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID24878777
Molecular FormulaC11H8BrFN2O3
Molecular Weight315.10 g/mol
Exact Mass313.97
IUPAC Name2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(Cc2ccc(Br)cc2F)no1
InChIInChI=1S/C11H8BrFN2O3/c12-7-2-1-6(8(13)4-7)3-9-14-10(18-15-9)5-11(16)17/h1-2,4H,3,5H2,(H,16,17)
InChIKeyRYOLKKDHIDEXJL-UHFFFAOYSA-N
XLogP2.19
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid (CID 24878777) is 2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid is O=C(O)Cc1nc(Cc2ccc(Br)cc2F)no1.
What is the InChIKey of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is RYOLKKDHIDEXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O3/c12-7-2-1-6(8(13)4-7)3-9-14-10(18-15-9)5-11(16)17/h1-2,4H,3,5H2,(H,16,17).
What are the key properties of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 315.10 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 24878777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).