N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine

C13H14F3N3O — CID 115079341

IUPACN-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCNCCCc1noc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O/c1-17-8-4-7-11-18-12(20-19-11)9-5-2-3-6-10(9)13(14,15)16/h2-3,5-6,17H,4,7-8H2,1H3
InChIKeyAYHJHUOQSLYSKX-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.91
Rot. Bonds5

About N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine

N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 115079341) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID115079341
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC NameN-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCNCCCc1noc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O/c1-17-8-4-7-11-18-12(20-19-11)9-5-2-3-6-10(9)13(14,15)16/h2-3,5-6,17H,4,7-8H2,1H3
InChIKeyAYHJHUOQSLYSKX-UHFFFAOYSA-N
XLogP2.91
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115079288
2-[3-[3-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenol
CID 137002850
1-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 62653408
2-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 62344085
N-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 115078988
N-methyl-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 25220757
2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 12551367
3-bromo-5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 112571512
3-[(2-fluorophenoxy)methyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46171762
3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine
CID 115079419
N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115079264
1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 107333428

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 115079341) is N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine is CNCCCc1noc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is AYHJHUOQSLYSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-17-8-4-7-11-18-12(20-19-11)9-5-2-3-6-10(9)13(14,15)16/h2-3,5-6,17H,4,7-8H2,1H3.
What are the key properties of N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 285.27 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 115079341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).