[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate

C17H12BrFN2O3 — CID 9416196

IUPAC[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
SMILESC[C@H](OC(=O)c1cccc(Br)c1)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C17H12BrFN2O3/c1-10(23-17(22)12-3-2-4-13(18)9-12)15-20-21-16(24-15)11-5-7-14(19)8-6-11/h2-10H,1H3/t10-/m0/s1
InChIKeyRZTSGKFMOJPDSR-JTQLQIEISA-N
MW391.20 g/mol
LogP4.56
Rot. Bonds4

About [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate

[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate (PubChem CID 9416196) has the molecular formula C17H12BrFN2O3 and a molecular weight of 391.20 g/mol. Its IUPAC name is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
PubChem CID9416196
Molecular FormulaC17H12BrFN2O3
Molecular Weight391.20 g/mol
Exact Mass390.00
IUPAC Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
SMILESC[C@H](OC(=O)c1cccc(Br)c1)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C17H12BrFN2O3/c1-10(23-17(22)12-3-2-4-13(18)9-12)15-20-21-16(24-15)11-5-7-14(19)8-6-11/h2-10H,1H3/t10-/m0/s1
InChIKeyRZTSGKFMOJPDSR-JTQLQIEISA-N
XLogP4.56
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9017371
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
CID 9198579
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate
CID 9417146
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 41079120
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chlorobenzoate
CID 9412590
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-pyrazol-1-ylbenzoate
CID 8601585
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(dimethylamino)benzoate
CID 7593516
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate
CID 51928841
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate
CID 9202698
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(dimethylamino)benzoate
CID 18201208

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate?
The IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate (CID 9416196) is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate.
What is the SMILES notation for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate?
The canonical SMILES for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate is C[C@H](OC(=O)c1cccc(Br)c1)c1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate?
The InChIKey is RZTSGKFMOJPDSR-JTQLQIEISA-N. The full InChI is InChI=1S/C17H12BrFN2O3/c1-10(23-17(22)12-3-2-4-13(18)9-12)15-20-21-16(24-15)11-5-7-14(19)8-6-11/h2-10H,1H3/t10-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate?
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate has a molecular weight of 391.20 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate is sourced from PubChem (CID 9416196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).