2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane

C15H27F3N2O — CID 64852392

IUPAC2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane
SMILESFC(F)(F)COCCN1CCCCCC1C1CCNCC1
InChIInChI=1S/C15H27F3N2O/c16-15(17,18)12-21-11-10-20-9-3-1-2-4-14(20)13-5-7-19-8-6-13/h13-14,19H,1-12H2
InChIKeyZFECFEATEXGBAF-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.81
Rot. Bonds5

About 2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane

2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane (PubChem CID 64852392) has the molecular formula C15H27F3N2O and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane.

Molecular Properties

Compound Name2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane
PubChem CID64852392
Molecular FormulaC15H27F3N2O
Molecular Weight308.39 g/mol
Exact Mass308.21
IUPAC Name2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane
SMILESFC(F)(F)COCCN1CCCCCC1C1CCNCC1
InChIInChI=1S/C15H27F3N2O/c16-15(17,18)12-21-11-10-20-9-3-1-2-4-14(20)13-5-7-19-8-6-13/h13-14,19H,1-12H2
InChIKeyZFECFEATEXGBAF-UHFFFAOYSA-N
XLogP2.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane?
The IUPAC name of 2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane (CID 64852392) is 2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane.
What is the SMILES notation for 2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane?
The canonical SMILES for 2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane is FC(F)(F)COCCN1CCCCCC1C1CCNCC1.
What is the InChIKey of 2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane?
The InChIKey is ZFECFEATEXGBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N2O/c16-15(17,18)12-21-11-10-20-9-3-1-2-4-14(20)13-5-7-19-8-6-13/h13-14,19H,1-12H2.
What are the key properties of 2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane?
2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane has a molecular weight of 308.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepane is sourced from PubChem (CID 64852392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).