2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine

C6H8BrF2N3O — CID 104632844

IUPAC2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(C(F)(F)Br)n1
InChIInChI=1S/C6H8BrF2N3O/c1-10-3-2-4-11-5(13-12-4)6(7,8)9/h10H,2-3H2,1H3
InChIKeyUZNQYNSJRYTCSR-UHFFFAOYSA-N
MW256.05 g/mol
LogP1.28
Rot. Bonds4

About 2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine

2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine (PubChem CID 104632844) has the molecular formula C6H8BrF2N3O and a molecular weight of 256.05 g/mol. Its IUPAC name is 2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
PubChem CID104632844
Molecular FormulaC6H8BrF2N3O
Molecular Weight256.05 g/mol
Exact Mass254.98
IUPAC Name2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(C(F)(F)Br)n1
InChIInChI=1S/C6H8BrF2N3O/c1-10-3-2-4-11-5(13-12-4)6(7,8)9/h10H,2-3H2,1H3
InChIKeyUZNQYNSJRYTCSR-UHFFFAOYSA-N
XLogP1.28
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.05
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 103022247
2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 62343277
2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 25220755
2-[5-(1-fluoroethyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 89034695
N-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 115078988
N-methyl-2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 53211498
N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 79755402
2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylethanamine;hydrochloride
CID 53433662
N-methyl-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 25220757
2-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide
CID 77080312
2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 82773184
2-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 174282518

Frequently Asked Questions

What is the IUPAC name of 2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine (CID 104632844) is 2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine is CNCCc1noc(C(F)(F)Br)n1.
What is the InChIKey of 2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The InChIKey is UZNQYNSJRYTCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrF2N3O/c1-10-3-2-4-11-5(13-12-4)6(7,8)9/h10H,2-3H2,1H3.
What are the key properties of 2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine has a molecular weight of 256.05 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 104632844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).