2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine

C13H20F3N3O — CID 114720589

IUPAC2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine
SMILESCC1CCCC(c2cncn2CCOCC(F)(F)F)N1
InChIInChI=1S/C13H20F3N3O/c1-10-3-2-4-11(18-10)12-7-17-9-19(12)5-6-20-8-13(14,15)16/h7,9-11,18H,2-6,8H2,1H3
InChIKeyJVSFXEBCLDRJGT-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.67
Rot. Bonds5

About 2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine

2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine (PubChem CID 114720589) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine.

Molecular Properties

Compound Name2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine
PubChem CID114720589
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine
SMILESCC1CCCC(c2cncn2CCOCC(F)(F)F)N1
InChIInChI=1S/C13H20F3N3O/c1-10-3-2-4-11(18-10)12-7-17-9-19(12)5-6-20-8-13(14,15)16/h7,9-11,18H,2-6,8H2,1H3
InChIKeyJVSFXEBCLDRJGT-UHFFFAOYSA-N
XLogP2.67
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.67
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 2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The IUPAC name of 2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine (CID 114720589) is 2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine.
What is the SMILES notation for 2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The canonical SMILES for 2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine is CC1CCCC(c2cncn2CCOCC(F)(F)F)N1.
What is the InChIKey of 2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The InChIKey is JVSFXEBCLDRJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-10-3-2-4-11(18-10)12-7-17-9-19(12)5-6-20-8-13(14,15)16/h7,9-11,18H,2-6,8H2,1H3.
What are the key properties of 2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine?
2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine has a molecular weight of 291.32 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine is sourced from PubChem (CID 114720589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).