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

C13H23F2N5O — CID 103207006

IUPAC1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCCN(c2n[nH]c(CCOCC(F)F)n2)C1
InChIInChI=1S/C13H23F2N5O/c1-16-7-10-3-2-5-20(8-10)13-17-12(18-19-13)4-6-21-9-11(14)15/h10-11,16H,2-9H2,1H3,(H,17,18,19)
InChIKeyQFERIPKPOWHGCM-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.06
Rot. Bonds8

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

1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine (PubChem CID 103207006) 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-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine
PubChem CID103207006
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-3-yl]-N-methylmethanamine
SMILESCNCC1CCCN(c2n[nH]c(CCOCC(F)F)n2)C1
InChIInChI=1S/C13H23F2N5O/c1-16-7-10-3-2-5-20(8-10)13-17-12(18-19-13)4-6-21-9-11(14)15/h10-11,16H,2-9H2,1H3,(H,17,18,19)
InChIKeyQFERIPKPOWHGCM-UHFFFAOYSA-N
XLogP1.06
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.06
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-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine (CID 103207006) is 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine is CNCC1CCCN(c2n[nH]c(CCOCC(F)F)n2)C1.
What is the InChIKey of 1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine?
The InChIKey is QFERIPKPOWHGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N5O/c1-16-7-10-3-2-5-20(8-10)13-17-12(18-19-13)4-6-21-9-11(14)15/h10-11,16H,2-9H2,1H3,(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-3-yl]-N-methylmethanamine?
1-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine has a molecular weight of 303.36 g/mol, XLogP of 1.06, 8 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-3-yl]-N-methylmethanamine is sourced from PubChem (CID 103207006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).