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

C13H14F3N3O — CID 115078988

IUPACN-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCNCCc1noc(Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O/c1-17-7-6-11-18-12(20-19-11)8-9-4-2-3-5-10(9)13(14,15)16/h2-5,17H,6-8H2,1H3
InChIKeyCEUXGOQWWAPSRP-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.44
Rot. Bonds5

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

N-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 115078988) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is N-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID115078988
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC NameN-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCNCCc1noc(Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O/c1-17-7-6-11-18-12(20-19-11)8-9-4-2-3-5-10(9)13(14,15)16/h2-5,17H,6-8H2,1H3
InChIKeyCEUXGOQWWAPSRP-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of N-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine (CID 115078988) is N-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for N-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for N-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine is CNCCc1noc(Cc2ccccc2C(F)(F)F)n1.
What is the InChIKey of N-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is CEUXGOQWWAPSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-17-7-6-11-18-12(20-19-11)8-9-4-2-3-5-10(9)13(14,15)16/h2-5,17H,6-8H2,1H3.
What are the key properties of N-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine?
N-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 285.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 115078988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).