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

C13H14F3N3O — CID 115079251

IUPACN-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCNC(C)Cc1noc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H14F3N3O/c1-8(17-2)6-11-18-12(20-19-11)9-4-3-5-10(7-9)13(14,15)16/h3-5,7-8,17H,6H2,1-2H3
InChIKeyXXYJPEMKNSQFLU-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.91
Rot. Bonds4

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

N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (PubChem CID 115079251) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.

Molecular Properties

Compound NameN-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
PubChem CID115079251
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC NameN-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCNC(C)Cc1noc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H14F3N3O/c1-8(17-2)6-11-18-12(20-19-11)9-4-3-5-10(7-9)13(14,15)16/h3-5,7-8,17H,6H2,1-2H3
InChIKeyXXYJPEMKNSQFLU-UHFFFAOYSA-N
XLogP2.91
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Related Compounds

1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115079254
N-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347519
1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866337
2-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 3492218
3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 12569663
N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869503
N-ethyl-3-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 120867248
N-methyl-1-[5-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120868974
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-amine
CID 63086320
1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865089
N-methyl-1-[5-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120867345
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868063

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The IUPAC name of N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (CID 115079251) is N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.
What is the SMILES notation for N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The canonical SMILES for N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is CNC(C)Cc1noc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The InChIKey is XXYJPEMKNSQFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-8(17-2)6-11-18-12(20-19-11)9-4-3-5-10(7-9)13(14,15)16/h3-5,7-8,17H,6H2,1-2H3.
What are the key properties of N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine has a molecular weight of 285.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is sourced from PubChem (CID 115079251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).