1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine

C11H9BrF3N3O — CID 107333428

IUPAC1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
SMILESCNCc1noc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C11H9BrF3N3O/c1-16-5-9-17-10(19-18-9)7-3-2-6(12)4-8(7)11(13,14)15/h2-4,16H,5H2,1H3
InChIKeyFUSPEGAEHXCFBH-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.24
Rot. Bonds3

About 1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine

1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine (PubChem CID 107333428) has the molecular formula C11H9BrF3N3O and a molecular weight of 336.11 g/mol. Its IUPAC name is 1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
PubChem CID107333428
Molecular FormulaC11H9BrF3N3O
Molecular Weight336.11 g/mol
Exact Mass334.99
IUPAC Name1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
SMILESCNCc1noc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C11H9BrF3N3O/c1-16-5-9-17-10(19-18-9)7-3-2-6(12)4-8(7)11(13,14)15/h2-4,16H,5H2,1H3
InChIKeyFUSPEGAEHXCFBH-UHFFFAOYSA-N
XLogP3.24
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 107333439
1-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 62337907
1-[2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-methylmethanamine
CID 62749509
1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63352077
N-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62344158
N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115079341
N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 62690854
1-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]-N-methylmethanamine
CID 55178437
N-methyl-1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 65100694
5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63890406
3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine
CID 63511106
[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 107940651

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine (CID 107333428) is 1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine is CNCc1noc(-c2ccc(Br)cc2C(F)(F)F)n1.
What is the InChIKey of 1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
The InChIKey is FUSPEGAEHXCFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O/c1-16-5-9-17-10(19-18-9)7-3-2-6(12)4-8(7)11(13,14)15/h2-4,16H,5H2,1H3.
What are the key properties of 1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine has a molecular weight of 336.11 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 107333428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).