4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid

C13H20F3N3O2 — CID 175098257

IUPAC4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESCCC1CCN(Cc2ncc[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19N3.C2HF3O2/c1-2-10-3-7-14(8-4-10)9-11-12-5-6-13-11;3-2(4,5)1(6)7/h5-6,10H,2-4,7-9H2,1H3,(H,12,13);(H,6,7)
InChIKeyHERLNGHUMLYFCV-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.66
Rot. Bonds3

About 4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid

4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 175098257) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID175098257
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESCCC1CCN(Cc2ncc[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19N3.C2HF3O2/c1-2-10-3-7-14(8-4-10)9-11-12-5-6-13-11;3-2(4,5)1(6)7/h5-6,10H,2-4,7-9H2,1H3,(H,12,13);(H,6,7)
InChIKeyHERLNGHUMLYFCV-UHFFFAOYSA-N
XLogP2.66
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid (CID 175098257) is 4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid is CCC1CCN(Cc2ncc[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is HERLNGHUMLYFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3.C2HF3O2/c1-2-10-3-7-14(8-4-10)9-11-12-5-6-13-11;3-2(4,5)1(6)7/h5-6,10H,2-4,7-9H2,1H3,(H,12,13);(H,6,7).
What are the key properties of 4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid?
4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 307.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175098257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).