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

C14H17BrFN3O — CID 62138540

IUPAC3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(-c2cc(F)ccc2Br)o1
InChIInChI=1S/C14H17BrFN3O/c1-2-7-17-8-3-4-13-18-19-14(20-13)11-9-10(16)5-6-12(11)15/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyBVXFLNOARUCSOL-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.57
Rot. Bonds7

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

3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine (PubChem CID 62138540) has the molecular formula C14H17BrFN3O and a molecular weight of 342.21 g/mol. Its IUPAC name is 3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
PubChem CID62138540
Molecular FormulaC14H17BrFN3O
Molecular Weight342.21 g/mol
Exact Mass341.05
IUPAC Name3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(-c2cc(F)ccc2Br)o1
InChIInChI=1S/C14H17BrFN3O/c1-2-7-17-8-3-4-13-18-19-14(20-13)11-9-10(16)5-6-12(11)15/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyBVXFLNOARUCSOL-UHFFFAOYSA-N
XLogP3.57
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.57
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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Related Compounds

3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62138175
N-[3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
CID 62137997
N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139410
3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 82890807
3-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 82800202
3-[5-(2,3-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62136756
N-[2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 55044396
3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 107952642
3-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 107940869
3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62138559
N-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62137552
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 55039506

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine (CID 62138540) is 3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine is CCCNCCCc1nnc(-c2cc(F)ccc2Br)o1.
What is the InChIKey of 3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is BVXFLNOARUCSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O/c1-2-7-17-8-3-4-13-18-19-14(20-13)11-9-10(16)5-6-12(11)15/h5-6,9,17H,2-4,7-8H2,1H3.
What are the key properties of 3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine has a molecular weight of 342.21 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 62138540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).