N-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine

C11H18F3N3O — CID 114211136

IUPACN-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCC(C)(C)CCc1noc(CNCC(F)(F)F)n1
InChIInChI=1S/C11H18F3N3O/c1-10(2,3)5-4-8-16-9(18-17-8)6-15-7-11(12,13)14/h15H,4-7H2,1-3H3
InChIKeyQCEFKRCCDMTIER-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.70
Rot. Bonds5

About N-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine

N-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 114211136) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is N-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID114211136
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC NameN-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCC(C)(C)CCc1noc(CNCC(F)(F)F)n1
InChIInChI=1S/C11H18F3N3O/c1-10(2,3)5-4-8-16-9(18-17-8)6-15-7-11(12,13)14/h15H,4-7H2,1-3H3
InChIKeyQCEFKRCCDMTIER-UHFFFAOYSA-N
XLogP2.70
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79258677
N-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 79955022
N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60722213
N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 104880637
2,2,2-trifluoro-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 78914987
1-amino-3-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 114211204
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 78914813
1-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 114211184
N-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 63891054
3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79964447
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115359974
4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 79954373

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine (CID 114211136) is N-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine is CC(C)(C)CCc1noc(CNCC(F)(F)F)n1.
What is the InChIKey of N-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is QCEFKRCCDMTIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-10(2,3)5-4-8-16-9(18-17-8)6-15-7-11(12,13)14/h15H,4-7H2,1-3H3.
What are the key properties of N-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 265.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 114211136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).