[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine

C11H18F3N5O — CID 103207009

IUPAC[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(c2n[nH]c(COCC(F)(F)F)n2)C1
InChIInChI=1S/C11H18F3N5O/c12-11(13,14)7-20-6-9-16-10(18-17-9)19-3-1-2-8(4-15)5-19/h8H,1-7,15H2,(H,16,17,18)
InChIKeyDBSKPZIJEOLXQJ-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.06
Rot. Bonds5

About [1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine

[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (PubChem CID 103207009) has the molecular formula C11H18F3N5O and a molecular weight of 293.29 g/mol. Its IUPAC name is [1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
PubChem CID103207009
Molecular FormulaC11H18F3N5O
Molecular Weight293.29 g/mol
Exact Mass293.15
IUPAC Name[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(c2n[nH]c(COCC(F)(F)F)n2)C1
InChIInChI=1S/C11H18F3N5O/c12-11(13,14)7-20-6-9-16-10(18-17-9)19-3-1-2-8(4-15)5-19/h8H,1-7,15H2,(H,16,17,18)
InChIKeyDBSKPZIJEOLXQJ-UHFFFAOYSA-N
XLogP1.06
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The IUPAC name of [1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (CID 103207009) is [1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.
What is the SMILES notation for [1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The canonical SMILES for [1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is NCC1CCCN(c2n[nH]c(COCC(F)(F)F)n2)C1.
What is the InChIKey of [1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The InChIKey is DBSKPZIJEOLXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5O/c12-11(13,14)7-20-6-9-16-10(18-17-9)19-3-1-2-8(4-15)5-19/h8H,1-7,15H2,(H,16,17,18).
What are the key properties of [1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine has a molecular weight of 293.29 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is sourced from PubChem (CID 103207009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).