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

C13H23F2N5O — CID 103206998

IUPAC1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(c2n[nH]c(CCOCC(F)F)n2)CC1
InChIInChI=1S/C13H23F2N5O/c1-9(16)10-2-5-20(6-3-10)13-17-12(18-19-13)4-7-21-8-11(14)15/h9-11H,2-8,16H2,1H3,(H,17,18,19)
InChIKeyLZRPRIUNHNSFFY-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.19
Rot. Bonds7

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

1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine (PubChem CID 103206998) has the molecular formula C13H23F2N5O and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
PubChem CID103206998
Molecular FormulaC13H23F2N5O
Molecular Weight303.36 g/mol
Exact Mass303.19
IUPAC Name1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(c2n[nH]c(CCOCC(F)F)n2)CC1
InChIInChI=1S/C13H23F2N5O/c1-9(16)10-2-5-20(6-3-10)13-17-12(18-19-13)4-7-21-8-11(14)15/h9-11H,2-8,16H2,1H3,(H,17,18,19)
InChIKeyLZRPRIUNHNSFFY-UHFFFAOYSA-N
XLogP1.19
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine (CID 103206998) is 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine is CC(N)C1CCN(c2n[nH]c(CCOCC(F)F)n2)CC1.
What is the InChIKey of 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
The InChIKey is LZRPRIUNHNSFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N5O/c1-9(16)10-2-5-20(6-3-10)13-17-12(18-19-13)4-7-21-8-11(14)15/h9-11H,2-8,16H2,1H3,(H,17,18,19).
What are the key properties of 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine has a molecular weight of 303.36 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine is sourced from PubChem (CID 103206998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).