2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C13H20F3N3O2 — CID 116742552

IUPAC2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCOC1(c2noc(CNCC(F)(F)F)n2)CCC(C)CC1
InChIInChI=1S/C13H20F3N3O2/c1-9-3-5-12(20-2,6-4-9)11-18-10(21-19-11)7-17-8-13(14,15)16/h9,17H,3-8H2,1-2H3
InChIKeyYPELYIQSJBRCLN-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.77
Rot. Bonds5

About 2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 116742552) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID116742552
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCOC1(c2noc(CNCC(F)(F)F)n2)CCC(C)CC1
InChIInChI=1S/C13H20F3N3O2/c1-9-3-5-12(20-2,6-4-9)11-18-10(21-19-11)7-17-8-13(14,15)16/h9,17H,3-8H2,1-2H3
InChIKeyYPELYIQSJBRCLN-UHFFFAOYSA-N
XLogP2.77
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 116742552) is 2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is COC1(c2noc(CNCC(F)(F)F)n2)CCC(C)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is YPELYIQSJBRCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-9-3-5-12(20-2,6-4-9)11-18-10(21-19-11)7-17-8-13(14,15)16/h9,17H,3-8H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 307.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 116742552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).