N-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine

C12H13BrFN3O — CID 62137210

IUPACN-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2cc(F)cc(Br)c2)o1
InChIInChI=1S/C12H13BrFN3O/c1-2-3-15-7-11-16-17-12(18-11)8-4-9(13)6-10(14)5-8/h4-6,15H,2-3,7H2,1H3
InChIKeyWDRUVYRXXXJBFK-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.14
Rot. Bonds5

About N-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine

N-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 62137210) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is N-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID62137210
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC NameN-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2cc(F)cc(Br)c2)o1
InChIInChI=1S/C12H13BrFN3O/c1-2-3-15-7-11-16-17-12(18-11)8-4-9(13)6-10(14)5-8/h4-6,15H,2-3,7H2,1H3
InChIKeyWDRUVYRXXXJBFK-UHFFFAOYSA-N
XLogP3.14
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 62137210) is N-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(-c2cc(F)cc(Br)c2)o1.
What is the InChIKey of N-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is WDRUVYRXXXJBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-2-3-15-7-11-16-17-12(18-11)8-4-9(13)6-10(14)5-8/h4-6,15H,2-3,7H2,1H3.
What are the key properties of N-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 314.16 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62137210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).