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

C13H23F2N5O — CID 103207017

IUPAC[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine
SMILESCC1(CN)CCN(c2n[nH]c(CCOCC(F)F)n2)CC1
InChIInChI=1S/C13H23F2N5O/c1-13(9-16)3-5-20(6-4-13)12-17-11(18-19-12)2-7-21-8-10(14)15/h10H,2-9,16H2,1H3,(H,17,18,19)
InChIKeyLQQUZPCYKWXQSG-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.19
Rot. Bonds7

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

[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine (PubChem CID 103207017) has the molecular formula C13H23F2N5O and a molecular weight of 303.36 g/mol. Its IUPAC name is [1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine
PubChem CID103207017
Molecular FormulaC13H23F2N5O
Molecular Weight303.36 g/mol
Exact Mass303.19
IUPAC Name[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine
SMILESCC1(CN)CCN(c2n[nH]c(CCOCC(F)F)n2)CC1
InChIInChI=1S/C13H23F2N5O/c1-13(9-16)3-5-20(6-4-13)12-17-11(18-19-12)2-7-21-8-10(14)15/h10H,2-9,16H2,1H3,(H,17,18,19)
InChIKeyLQQUZPCYKWXQSG-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'}

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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]-4-methylpiperidin-4-yl]methanamine?
The IUPAC name of [1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine (CID 103207017) is [1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine.
What is the SMILES notation for [1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine?
The canonical SMILES for [1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine is CC1(CN)CCN(c2n[nH]c(CCOCC(F)F)n2)CC1.
What is the InChIKey of [1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine?
The InChIKey is LQQUZPCYKWXQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N5O/c1-13(9-16)3-5-20(6-4-13)12-17-11(18-19-12)2-7-21-8-10(14)15/h10H,2-9,16H2,1H3,(H,17,18,19).
What are the key properties of [1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine?
[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine 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-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine is sourced from PubChem (CID 103207017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).