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

C13H15BrFN3O — CID 107923470

IUPAC4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCC(CN)CCc1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C13H15BrFN3O/c1-8(7-16)2-5-12-17-13(18-19-12)10-6-9(15)3-4-11(10)14/h3-4,6,8H,2,5,7,16H2,1H3
InChIKeyHVSBMTZSOUFWFO-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.17
Rot. Bonds5

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

4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 107923470) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID107923470
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCC(CN)CCc1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C13H15BrFN3O/c1-8(7-16)2-5-12-17-13(18-19-12)10-6-9(15)3-4-11(10)14/h3-4,6,8H,2,5,7,16H2,1H3
InChIKeyHVSBMTZSOUFWFO-UHFFFAOYSA-N
XLogP3.17
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107923669
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82809463
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 107924502
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 107923424
3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 107923497
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 107924519
2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 82688095
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107924504
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107923527
4-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82689072
2-methyl-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 82688928
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 107280159

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of 4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 107923470) is 4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for 4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for 4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CC(CN)CCc1nc(-c2cc(F)ccc2Br)no1.
What is the InChIKey of 4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is HVSBMTZSOUFWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-8(7-16)2-5-12-17-13(18-19-12)10-6-9(15)3-4-11(10)14/h3-4,6,8H,2,5,7,16H2,1H3.
What are the key properties of 4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 328.19 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 107923470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).