1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate

C14H14BrFN2O3 — CID 55557824

IUPAC1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate
SMILESCCCc1noc(C(C)OC(=O)c2cc(F)ccc2Br)n1
InChIInChI=1S/C14H14BrFN2O3/c1-3-4-12-17-13(21-18-12)8(2)20-14(19)10-7-9(16)5-6-11(10)15/h5-8H,3-4H2,1-2H3
InChIKeyJHSDOCIZTDIQQS-UHFFFAOYSA-N
MW357.18 g/mol
LogP3.84
Rot. Bonds5

About 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate

1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate (PubChem CID 55557824) has the molecular formula C14H14BrFN2O3 and a molecular weight of 357.18 g/mol. Its IUPAC name is 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate
PubChem CID55557824
Molecular FormulaC14H14BrFN2O3
Molecular Weight357.18 g/mol
Exact Mass356.02
IUPAC Name1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate
SMILESCCCc1noc(C(C)OC(=O)c2cc(F)ccc2Br)n1
InChIInChI=1S/C14H14BrFN2O3/c1-3-4-12-17-13(21-18-12)8(2)20-14(19)10-7-9(16)5-6-11(10)15/h5-8H,3-4H2,1-2H3
InChIKeyJHSDOCIZTDIQQS-UHFFFAOYSA-N
XLogP3.84
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate
CID 9473807
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55557986
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-[(3-bromobenzoyl)amino]acetate
CID 55557308
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55558078
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55557474
butyl 2-bromo-5-fluorobenzoate
CID 112724264
(1-oxo-1-phenylpropan-2-yl) 2-bromo-5-fluorobenzoate
CID 55404957
1-[4-[(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethoxy]phenyl]ethanone
CID 95981863
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987330
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoate
CID 79020555
2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 119027578
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987198

Frequently Asked Questions

What is the IUPAC name of 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate?
The IUPAC name of 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate (CID 55557824) is 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate.
What is the SMILES notation for 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate?
The canonical SMILES for 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate is CCCc1noc(C(C)OC(=O)c2cc(F)ccc2Br)n1.
What is the InChIKey of 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate?
The InChIKey is JHSDOCIZTDIQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O3/c1-3-4-12-17-13(21-18-12)8(2)20-14(19)10-7-9(16)5-6-11(10)15/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate?
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate has a molecular weight of 357.18 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 55557824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).