2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline

C15H11BrFN3O — CID 43560648

IUPAC2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C15H11BrFN3O/c16-10-3-1-2-9(6-10)7-14-19-15(21-20-14)12-5-4-11(17)8-13(12)18/h1-6,8H,7,18H2
InChIKeyPYJSCBJXRNWZCQ-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.81
Rot. Bonds3

About 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline

2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline (PubChem CID 43560648) has the molecular formula C15H11BrFN3O and a molecular weight of 348.18 g/mol. Its IUPAC name is 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline
PubChem CID43560648
Molecular FormulaC15H11BrFN3O
Molecular Weight348.18 g/mol
Exact Mass347.01
IUPAC Name2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C15H11BrFN3O/c16-10-3-1-2-9(6-10)7-14-19-15(21-20-14)12-5-4-11(17)8-13(12)18/h1-6,8H,7,18H2
InChIKeyPYJSCBJXRNWZCQ-UHFFFAOYSA-N
XLogP3.81
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline?
The IUPAC name of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline (CID 43560648) is 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline.
What is the SMILES notation for 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline?
The canonical SMILES for 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline is Nc1cc(F)ccc1-c1nc(Cc2cccc(Br)c2)no1.
What is the InChIKey of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline?
The InChIKey is PYJSCBJXRNWZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O/c16-10-3-1-2-9(6-10)7-14-19-15(21-20-14)12-5-4-11(17)8-13(12)18/h1-6,8H,7,18H2.
What are the key properties of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline?
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline has a molecular weight of 348.18 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-fluoroaniline is sourced from PubChem (CID 43560648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).