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

C12H18F3N3O — CID 79258194

IUPACN-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCCC1CCC(c2noc(CNCC(F)(F)F)n2)C1
InChIInChI=1S/C12H18F3N3O/c1-2-8-3-4-9(5-8)11-17-10(19-18-11)6-16-7-12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyYXWHQZTUVNNXFY-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.02
Rot. Bonds5

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

N-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 79258194) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is N-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID79258194
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC NameN-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCCC1CCC(c2noc(CNCC(F)(F)F)n2)C1
InChIInChI=1S/C12H18F3N3O/c1-2-8-3-4-9(5-8)11-17-10(19-18-11)6-16-7-12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyYXWHQZTUVNNXFY-UHFFFAOYSA-N
XLogP3.02
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine (CID 79258194) is N-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine is CCC1CCC(c2noc(CNCC(F)(F)F)n2)C1.
What is the InChIKey of N-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is YXWHQZTUVNNXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-2-8-3-4-9(5-8)11-17-10(19-18-11)6-16-7-12(13,14)15/h8-9,16H,2-7H2,1H3.
What are the key properties of N-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 277.29 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 79258194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).