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

C11H18F3N5O — CID 103206992

IUPAC2-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
SMILESCC1C(N)CCCN1c1n[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C11H18F3N5O/c1-7-8(15)3-2-4-19(7)10-16-9(17-18-10)5-20-6-11(12,13)14/h7-8H,2-6,15H2,1H3,(H,16,17,18)
InChIKeyKJQRGWRVBXWMGR-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.20
Rot. Bonds4

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

2-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine (PubChem CID 103206992) has the molecular formula C11H18F3N5O and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine.

Molecular Properties

Compound Name2-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
PubChem CID103206992
Molecular FormulaC11H18F3N5O
Molecular Weight293.29 g/mol
Exact Mass293.15
IUPAC Name2-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
SMILESCC1C(N)CCCN1c1n[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C11H18F3N5O/c1-7-8(15)3-2-4-19(7)10-16-9(17-18-10)5-20-6-11(12,13)14/h7-8H,2-6,15H2,1H3,(H,16,17,18)
InChIKeyKJQRGWRVBXWMGR-UHFFFAOYSA-N
XLogP1.20
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The IUPAC name of 2-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine (CID 103206992) is 2-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine.
What is the SMILES notation for 2-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The canonical SMILES for 2-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine is CC1C(N)CCCN1c1n[nH]c(COCC(F)(F)F)n1.
What is the InChIKey of 2-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The InChIKey is KJQRGWRVBXWMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5O/c1-7-8(15)3-2-4-19(7)10-16-9(17-18-10)5-20-6-11(12,13)14/h7-8H,2-6,15H2,1H3,(H,16,17,18).
What are the key properties of 2-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
2-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine has a molecular weight of 293.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine is sourced from PubChem (CID 103206992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).