(1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine

C11H11BrClN3O — CID 10852915

IUPAC(1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESC[C@H](N)c1nc(Cc2ccc(Cl)c(Br)c2)no1
InChIInChI=1S/C11H11BrClN3O/c1-6(14)11-15-10(16-17-11)5-7-2-3-9(13)8(12)4-7/h2-4,6H,5,14H2,1H3/t6-/m0/s1
InChIKeyZBFXMNTZXLBXFQ-LURJTMIESA-N
MW316.59 g/mol
LogP3.10
Rot. Bonds3

About (1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine

(1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 10852915) has the molecular formula C11H11BrClN3O and a molecular weight of 316.59 g/mol. Its IUPAC name is (1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID10852915
Molecular FormulaC11H11BrClN3O
Molecular Weight316.59 g/mol
Exact Mass314.98
IUPAC Name(1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESC[C@H](N)c1nc(Cc2ccc(Cl)c(Br)c2)no1
InChIInChI=1S/C11H11BrClN3O/c1-6(14)11-15-10(16-17-11)5-7-2-3-9(13)8(12)4-7/h2-4,6H,5,14H2,1H3/t6-/m0/s1
InChIKeyZBFXMNTZXLBXFQ-LURJTMIESA-N
XLogP3.10
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of (1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 10852915) is (1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine is C[C@H](N)c1nc(Cc2ccc(Cl)c(Br)c2)no1.
What is the InChIKey of (1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is ZBFXMNTZXLBXFQ-LURJTMIESA-N. The full InChI is InChI=1S/C11H11BrClN3O/c1-6(14)11-15-10(16-17-11)5-7-2-3-9(13)8(12)4-7/h2-4,6H,5,14H2,1H3/t6-/m0/s1.
What are the key properties of (1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
(1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 316.59 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 10852915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).