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

C11H11BrFN3O — CID 107952621

IUPAC3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(-c2ccc(F)c(Br)c2)o1
InChIInChI=1S/C11H11BrFN3O/c12-8-6-7(3-4-9(8)13)11-16-15-10(17-11)2-1-5-14/h3-4,6H,1-2,5,14H2
InChIKeyHNKUDFDADGZHAY-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.53
Rot. Bonds4

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

3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 107952621) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID107952621
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC Name3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(-c2ccc(F)c(Br)c2)o1
InChIInChI=1S/C11H11BrFN3O/c12-8-6-7(3-4-9(8)13)11-16-15-10(17-11)2-1-5-14/h3-4,6H,1-2,5,14H2
InChIKeyHNKUDFDADGZHAY-UHFFFAOYSA-N
XLogP2.53
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62069880
5-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 107953342
3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 107952642
2-[5-(4-bromo-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071467
2-(3-bromo-4-fluorophenyl)-5-chloro-1,3,4-oxadiazole
CID 107952886
3-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]phenol
CID 62071460
2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole
CID 63209997
3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62070768
N-ethyl-3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63211469
4-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55162479
3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55035144
3-[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62960463

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 107952621) is 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is NCCCc1nnc(-c2ccc(F)c(Br)c2)o1.
What is the InChIKey of 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is HNKUDFDADGZHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c12-8-6-7(3-4-9(8)13)11-16-15-10(17-11)2-1-5-14/h3-4,6H,1-2,5,14H2.
What are the key properties of 3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 300.13 g/mol, XLogP of 2.53, 4 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]propan-1-amine is sourced from PubChem (CID 107952621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).