1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

C16H21F3N2O2 — CID 119395870

IUPAC1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESCNCC1CCCN(C(=O)COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H21F3N2O2/c1-20-9-12-4-3-7-21(10-12)15(22)11-23-14-6-2-5-13(8-14)16(17,18)19/h2,5-6,8,12,20H,3-4,7,9-11H2,1H3
InChIKeyBIKKAYGHDPCDFJ-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.54
Rot. Bonds5

About 1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 119395870) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
PubChem CID119395870
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESCNCC1CCCN(C(=O)COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H21F3N2O2/c1-20-9-12-4-3-7-21(10-12)15(22)11-23-14-6-2-5-13(8-14)16(17,18)19/h2,5-6,8,12,20H,3-4,7,9-11H2,1H3
InChIKeyBIKKAYGHDPCDFJ-UHFFFAOYSA-N
XLogP2.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (CID 119395870) is 1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is CNCC1CCCN(C(=O)COc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is BIKKAYGHDPCDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-20-9-12-4-3-7-21(10-12)15(22)11-23-14-6-2-5-13(8-14)16(17,18)19/h2,5-6,8,12,20H,3-4,7,9-11H2,1H3.
What are the key properties of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 330.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 119395870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).