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

C12H20F3N5O — CID 103207010

IUPAC[1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(c2n[nH]c(CCOCC(F)(F)F)n2)C1
InChIInChI=1S/C12H20F3N5O/c13-12(14,15)8-21-5-3-10-17-11(19-18-10)20-4-1-2-9(6-16)7-20/h9H,1-8,16H2,(H,17,18,19)
InChIKeyFRDXZUQQQDQZQG-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.10
Rot. Bonds6

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

[1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (PubChem CID 103207010) has the molecular formula C12H20F3N5O and a molecular weight of 307.32 g/mol. Its IUPAC name is [1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
PubChem CID103207010
Molecular FormulaC12H20F3N5O
Molecular Weight307.32 g/mol
Exact Mass307.16
IUPAC Name[1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(c2n[nH]c(CCOCC(F)(F)F)n2)C1
InChIInChI=1S/C12H20F3N5O/c13-12(14,15)8-21-5-3-10-17-11(19-18-10)20-4-1-2-9(6-16)7-20/h9H,1-8,16H2,(H,17,18,19)
InChIKeyFRDXZUQQQDQZQG-UHFFFAOYSA-N
XLogP1.10
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The IUPAC name of [1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (CID 103207010) is [1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.
What is the SMILES notation for [1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The canonical SMILES for [1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is NCC1CCCN(c2n[nH]c(CCOCC(F)(F)F)n2)C1.
What is the InChIKey of [1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The InChIKey is FRDXZUQQQDQZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5O/c13-12(14,15)8-21-5-3-10-17-11(19-18-10)20-4-1-2-9(6-16)7-20/h9H,1-8,16H2,(H,17,18,19).
What are the key properties of [1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
[1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine has a molecular weight of 307.32 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is sourced from PubChem (CID 103207010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).