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

C12H18F3N3O — CID 114706182

IUPAC3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine
SMILESFC(F)(F)COCCn1cncc1C1CCCNC1
InChIInChI=1S/C12H18F3N3O/c13-12(14,15)8-19-5-4-18-9-17-7-11(18)10-2-1-3-16-6-10/h7,9-10,16H,1-6,8H2
InChIKeyANSYIELKYCCCMN-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.93
Rot. Bonds5

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

3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine (PubChem CID 114706182) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine.

Molecular Properties

Compound Name3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine
PubChem CID114706182
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine
SMILESFC(F)(F)COCCn1cncc1C1CCCNC1
InChIInChI=1S/C12H18F3N3O/c13-12(14,15)8-19-5-4-18-9-17-7-11(18)10-2-1-3-16-6-10/h7,9-10,16H,1-6,8H2
InChIKeyANSYIELKYCCCMN-UHFFFAOYSA-N
XLogP1.93
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.93
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-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The IUPAC name of 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine (CID 114706182) is 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine.
What is the SMILES notation for 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The canonical SMILES for 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine is FC(F)(F)COCCn1cncc1C1CCCNC1.
What is the InChIKey of 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The InChIKey is ANSYIELKYCCCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c13-12(14,15)8-19-5-4-18-9-17-7-11(18)10-2-1-3-16-6-10/h7,9-10,16H,1-6,8H2.
What are the key properties of 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine?
3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine has a molecular weight of 277.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine is sourced from PubChem (CID 114706182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).