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

C12H21F2N5O — CID 103207008

IUPAC[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(c2n[nH]c(CCOCC(F)F)n2)C1
InChIInChI=1S/C12H21F2N5O/c13-10(14)8-20-5-3-11-16-12(18-17-11)19-4-1-2-9(6-15)7-19/h9-10H,1-8,15H2,(H,16,17,18)
InChIKeyRWUMZHWHVLHGJK-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.80
Rot. Bonds7

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

[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (PubChem CID 103207008) has the molecular formula C12H21F2N5O and a molecular weight of 289.33 g/mol. Its IUPAC name is [1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
PubChem CID103207008
Molecular FormulaC12H21F2N5O
Molecular Weight289.33 g/mol
Exact Mass289.17
IUPAC Name[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(c2n[nH]c(CCOCC(F)F)n2)C1
InChIInChI=1S/C12H21F2N5O/c13-10(14)8-20-5-3-11-16-12(18-17-11)19-4-1-2-9(6-15)7-19/h9-10H,1-8,15H2,(H,16,17,18)
InChIKeyRWUMZHWHVLHGJK-UHFFFAOYSA-N
XLogP0.80
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.80
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-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The IUPAC name of [1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (CID 103207008) is [1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.
What is the SMILES notation for [1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The canonical SMILES for [1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is NCC1CCCN(c2n[nH]c(CCOCC(F)F)n2)C1.
What is the InChIKey of [1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The InChIKey is RWUMZHWHVLHGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N5O/c13-10(14)8-20-5-3-11-16-12(18-17-11)19-4-1-2-9(6-15)7-19/h9-10H,1-8,15H2,(H,16,17,18).
What are the key properties of [1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine has a molecular weight of 289.33 g/mol, XLogP of 0.80, 7 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-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is sourced from PubChem (CID 103207008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).