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

C13H13BrF3N3O — CID 62690337

IUPAC1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1nc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C13H13BrF3N3O/c1-6(2)10(18)12-19-11(20-21-12)8-4-3-7(14)5-9(8)13(15,16)17/h3-6,10H,18H2,1-2H3
InChIKeyJDKNYPPXJZILPR-UHFFFAOYSA-N
MW364.17 g/mol
LogP4.17
Rot. Bonds3

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

1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 62690337) has the molecular formula C13H13BrF3N3O and a molecular weight of 364.17 g/mol. Its IUPAC name is 1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID62690337
Molecular FormulaC13H13BrF3N3O
Molecular Weight364.17 g/mol
Exact Mass363.02
IUPAC Name1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1nc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C13H13BrF3N3O/c1-6(2)10(18)12-19-11(20-21-12)8-4-3-7(14)5-9(8)13(15,16)17/h3-6,10H,18H2,1-2H3
InChIKeyJDKNYPPXJZILPR-UHFFFAOYSA-N
XLogP4.17
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899765
(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 103083443
N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 62690854
1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63352077
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 114015423
3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine
CID 63511106
1-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107537233
1-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 102548777
4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine
CID 63867894
2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62957572
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107280219
4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79193603

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 62690337) is 1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is CC(C)C(N)c1nc(-c2ccc(Br)cc2C(F)(F)F)no1.
What is the InChIKey of 1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is JDKNYPPXJZILPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O/c1-6(2)10(18)12-19-11(20-21-12)8-4-3-7(14)5-9(8)13(15,16)17/h3-6,10H,18H2,1-2H3.
What are the key properties of 1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 364.17 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 62690337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).