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

C13H15BrFN3O — CID 107280159

IUPAC1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
SMILESCC(C)C(N)Cc1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C13H15BrFN3O/c1-7(2)11(16)6-12-17-13(18-19-12)9-4-3-8(15)5-10(9)14/h3-5,7,11H,6,16H2,1-2H3
InChIKeyKPRBGHKSVJPYST-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.16
Rot. Bonds4

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

1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine (PubChem CID 107280159) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
PubChem CID107280159
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
SMILESCC(C)C(N)Cc1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C13H15BrFN3O/c1-7(2)11(16)6-12-17-13(18-19-12)9-4-3-8(15)5-10(9)14/h3-5,7,11H,6,16H2,1-2H3
InChIKeyKPRBGHKSVJPYST-UHFFFAOYSA-N
XLogP3.16
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 107280243
1-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 63350773
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine
CID 107280288
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 107280250
N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107280277
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107282915
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 107283094
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81273058
3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107923669
(1R)-1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 107280124
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107280219
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 107924519

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The IUPAC name of 1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine (CID 107280159) is 1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The canonical SMILES for 1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine is CC(C)C(N)Cc1nc(-c2ccc(F)cc2Br)no1.
What is the InChIKey of 1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The InChIKey is KPRBGHKSVJPYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-7(2)11(16)6-12-17-13(18-19-12)9-4-3-8(15)5-10(9)14/h3-5,7,11H,6,16H2,1-2H3.
What are the key properties of 1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine has a molecular weight of 328.19 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 107280159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).