[1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone

C14H25F2N3O2 — CID 120965972

IUPAC[1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone
SMILESO=C(C1CCCN(CCOCC(F)F)C1)N1CCNCC1
InChIInChI=1S/C14H25F2N3O2/c15-13(16)11-21-9-8-18-5-1-2-12(10-18)14(20)19-6-3-17-4-7-19/h12-13,17H,1-11H2
InChIKeyBXWYALZONKESMR-UHFFFAOYSA-N
MW305.37 g/mol
LogP0.41
Rot. Bonds6

About [1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone

[1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone (PubChem CID 120965972) has the molecular formula C14H25F2N3O2 and a molecular weight of 305.37 g/mol. Its IUPAC name is [1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone
PubChem CID120965972
Molecular FormulaC14H25F2N3O2
Molecular Weight305.37 g/mol
Exact Mass305.19
IUPAC Name[1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone
SMILESO=C(C1CCCN(CCOCC(F)F)C1)N1CCNCC1
InChIInChI=1S/C14H25F2N3O2/c15-13(16)11-21-9-8-18-5-1-2-12(10-18)14(20)19-6-3-17-4-7-19/h12-13,17H,1-11H2
InChIKeyBXWYALZONKESMR-UHFFFAOYSA-N
XLogP0.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone (CID 120965972) is [1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone is O=C(C1CCCN(CCOCC(F)F)C1)N1CCNCC1.
What is the InChIKey of [1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is BXWYALZONKESMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2N3O2/c15-13(16)11-21-9-8-18-5-1-2-12(10-18)14(20)19-6-3-17-4-7-19/h12-13,17H,1-11H2.
What are the key properties of [1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone?
[1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 305.37 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2-difluoroethoxy)ethyl]piperidin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 120965972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).