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

C13H14F3N3O — CID 115078850

IUPACN-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCNC(C)c1noc(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H14F3N3O/c1-8(17-2)12-18-11(20-19-12)7-9-4-3-5-10(6-9)13(14,15)16/h3-6,8,17H,7H2,1-2H3
InChIKeyZZQRBUJHTOCVFC-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.96
Rot. Bonds4

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

N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 115078850) 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]methyl]-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID115078850
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC NameN-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCNC(C)c1noc(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H14F3N3O/c1-8(17-2)12-18-11(20-19-12)7-9-4-3-5-10(6-9)13(14,15)16/h3-6,8,17H,7H2,1-2H3
InChIKeyZZQRBUJHTOCVFC-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 115078816
1,1,1-trifluoro-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 66468158
N-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347519
1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852897
4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole
CID 163606669
1-methyl-5-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 53156519
1-pyridin-4-yl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 56861728
N-[1-(5-benzyl-1,2,4-oxadiazol-3-yl)ethyl]-6-ethyl-2-methylpyrimidin-4-amine
CID 133461765
N-methyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]ethanamine
CID 103085277
1-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61324398
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine (CID 115078850) is N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine is CNC(C)c1noc(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is ZZQRBUJHTOCVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-8(17-2)12-18-11(20-19-12)7-9-4-3-5-10(6-9)13(14,15)16/h3-6,8,17H,7H2,1-2H3.
What are the key properties of N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine?
N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 285.27 g/mol, XLogP of 2.96, 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]methyl]-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 115078850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).