3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine

C12H19F2N3O — CID 114128195

IUPAC3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine
SMILESFC(F)COCCn1cncc1C1CCCNC1
InChIInChI=1S/C12H19F2N3O/c13-12(14)8-18-5-4-17-9-16-7-11(17)10-2-1-3-15-6-10/h7,9-10,12,15H,1-6,8H2
InChIKeyJICBKRGUZAJDGB-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.63
Rot. Bonds6

About 3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine

3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine (PubChem CID 114128195) has the molecular formula C12H19F2N3O and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine.

Molecular Properties

Compound Name3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine
PubChem CID114128195
Molecular FormulaC12H19F2N3O
Molecular Weight259.30 g/mol
Exact Mass259.15
IUPAC Name3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine
SMILESFC(F)COCCn1cncc1C1CCCNC1
InChIInChI=1S/C12H19F2N3O/c13-12(14)8-18-5-4-17-9-16-7-11(17)10-2-1-3-15-6-10/h7,9-10,12,15H,1-6,8H2
InChIKeyJICBKRGUZAJDGB-UHFFFAOYSA-N
XLogP1.63
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.63
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 3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The IUPAC name of 3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine (CID 114128195) is 3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine.
What is the SMILES notation for 3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The canonical SMILES for 3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine is FC(F)COCCn1cncc1C1CCCNC1.
What is the InChIKey of 3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The InChIKey is JICBKRGUZAJDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O/c13-12(14)8-18-5-4-17-9-16-7-11(17)10-2-1-3-15-6-10/h7,9-10,12,15H,1-6,8H2.
What are the key properties of 3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine?
3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine has a molecular weight of 259.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine is sourced from PubChem (CID 114128195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).