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

C12H18F3N3O — CID 114706180

IUPAC4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine
SMILESFC(F)(F)COCCn1cncc1C1CCNCC1
InChIInChI=1S/C12H18F3N3O/c13-12(14,15)8-19-6-5-18-9-17-7-11(18)10-1-3-16-4-2-10/h7,9-10,16H,1-6,8H2
InChIKeyLJQBOUGRTDHMSW-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.93
Rot. Bonds5

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

4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine (PubChem CID 114706180) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine.

Molecular Properties

Compound Name4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine
PubChem CID114706180
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine
SMILESFC(F)(F)COCCn1cncc1C1CCNCC1
InChIInChI=1S/C12H18F3N3O/c13-12(14,15)8-19-6-5-18-9-17-7-11(18)10-1-3-16-4-2-10/h7,9-10,16H,1-6,8H2
InChIKeyLJQBOUGRTDHMSW-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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Related Compounds

4-(1-methyl-1H-imidazol-5-yl)piperidine
CID 44182357
N-[(2R)-1-methoxybut-3-en-2-yl]-4-(3-methylimidazol-4-yl)piperidine-1-carboxamide
CID 164639555
2-(2-(piperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1H-imidazol-1-yl)ethanol dihydrochloride
CID 67112089
2-[2-Piperidin-4-yl-4-(2,2,2-trifluoroethyl)imidazol-1-yl]ethanol
CID 67112090
4-[1-(2-Pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine
CID 86666584
2-[2-Piperidin-4-yl-4-(trifluoromethyl)imidazol-1-yl]ethanol;dihydrochloride
CID 117867394
2-[2-Piperidin-4-yl-4-(trifluoromethyl)imidazol-1-yl]ethanol
CID 117867395
4-[5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]piperidine
CID 141291421
1-[2-(Difluoromethoxy)ethyl]-5-propan-2-ylimidazole
CID 170023299
2-[1-[2-(2,2,2-Trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine
CID 79983057
N-[2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]propan-1-amine
CID 79985107
N-ethyl-2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethanamine
CID 79985331

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The IUPAC name of 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine (CID 114706180) is 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine.
What is the SMILES notation for 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The canonical SMILES for 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine is FC(F)(F)COCCn1cncc1C1CCNCC1.
What is the InChIKey of 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The InChIKey is LJQBOUGRTDHMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c13-12(14,15)8-19-6-5-18-9-17-7-11(18)10-1-3-16-4-2-10/h7,9-10,16H,1-6,8H2.
What are the key properties of 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine?
4-[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 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]piperidine is sourced from PubChem (CID 114706180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).