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

C19H18F3N3O2 — CID 119139027

IUPAC1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
SMILESCC(NCc1ccc(OC(F)(F)F)cc1)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C19H18F3N3O2/c1-13(18-24-17(25-27-18)11-14-5-3-2-4-6-14)23-12-15-7-9-16(10-8-15)26-19(20,21)22/h2-10,13,23H,11-12H2,1H3
InChIKeyIFBWSPIXCRIMQL-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.41
Rot. Bonds7

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

1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine (PubChem CID 119139027) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
PubChem CID119139027
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
SMILESCC(NCc1ccc(OC(F)(F)F)cc1)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C19H18F3N3O2/c1-13(18-24-17(25-27-18)11-14-5-3-2-4-6-14)23-12-15-7-9-16(10-8-15)26-19(20,21)22/h2-10,13,23H,11-12H2,1H3
InChIKeyIFBWSPIXCRIMQL-UHFFFAOYSA-N
XLogP4.41
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-phenyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28564761
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 119139047
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine
CID 122141386
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine
CID 119138999
(1R)-1-pyridin-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28647890
N-benzyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 130841233
(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 99834031
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 119139052
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 119139053
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylbutan-1-amine
CID 119139089
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]ethanamine
CID 119139036
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol
CID 63744232

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine?
The IUPAC name of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine (CID 119139027) is 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine is CC(NCc1ccc(OC(F)(F)F)cc1)c1nc(Cc2ccccc2)no1.
What is the InChIKey of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine?
The InChIKey is IFBWSPIXCRIMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-13(18-24-17(25-27-18)11-14-5-3-2-4-6-14)23-12-15-7-9-16(10-8-15)26-19(20,21)22/h2-10,13,23H,11-12H2,1H3.
What are the key properties of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine?
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine has a molecular weight of 377.37 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 119139027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).