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

C13H15BrFN3O — CID 107952642

IUPAC3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(-c2ccc(F)c(Br)c2)o1
InChIInChI=1S/C13H15BrFN3O/c1-2-16-7-3-4-12-17-18-13(19-12)9-5-6-11(15)10(14)8-9/h5-6,8,16H,2-4,7H2,1H3
InChIKeyHTMKDVCDXAYPAQ-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.18
Rot. Bonds6

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

3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine (PubChem CID 107952642) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
PubChem CID107952642
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(-c2ccc(F)c(Br)c2)o1
InChIInChI=1S/C13H15BrFN3O/c1-2-16-7-3-4-12-17-18-13(19-12)9-5-6-11(15)10(14)8-9/h5-6,8,16H,2-4,7H2,1H3
InChIKeyHTMKDVCDXAYPAQ-UHFFFAOYSA-N
XLogP3.18
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.18
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

N-ethyl-3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63211469
3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 107952621
2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62163085
5-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 107953342
N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62137793
3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 113396982
2-(3-bromo-4-fluorophenyl)-5-chloro-1,3,4-oxadiazole
CID 107952886
3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107993066
3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136902
3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 63211515
3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 81284146
3-[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 55153256

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine (CID 107952642) is 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine is CCNCCCc1nnc(-c2ccc(F)c(Br)c2)o1.
What is the InChIKey of 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
The InChIKey is HTMKDVCDXAYPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-2-16-7-3-4-12-17-18-13(19-12)9-5-6-11(15)10(14)8-9/h5-6,8,16H,2-4,7H2,1H3.
What are the key properties of 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine has a molecular weight of 328.19 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 107952642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).