1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride

C17H24ClF3N2O3 — CID 119593611

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)COc2ccccc2OCC(F)(F)F)C1.Cl
InChIInChI=1S/C17H23F3N2O3.ClH/c1-12(21)13-5-4-8-22(9-13)16(23)10-24-14-6-2-3-7-15(14)25-11-17(18,19)20;/h2-3,6-7,12-13H,4-5,8-11,21H2,1H3;1H
InChIKeyHSUNDIWKJIIJTH-UHFFFAOYSA-N
MW396.84 g/mol
LogP3.01
Rot. Bonds6

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride (PubChem CID 119593611) has the molecular formula C17H24ClF3N2O3 and a molecular weight of 396.84 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride
PubChem CID119593611
Molecular FormulaC17H24ClF3N2O3
Molecular Weight396.84 g/mol
Exact Mass396.14
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)COc2ccccc2OCC(F)(F)F)C1.Cl
InChIInChI=1S/C17H23F3N2O3.ClH/c1-12(21)13-5-4-8-22(9-13)16(23)10-24-14-6-2-3-7-15(14)25-11-17(18,19)20;/h2-3,6-7,12-13H,4-5,8-11,21H2,1H3;1H
InChIKeyHSUNDIWKJIIJTH-UHFFFAOYSA-N
XLogP3.01
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103807110
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 91645395
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119592635
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 124592217
1-[3-(methylamino)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119493476
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124611313
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687485
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119595189
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124700114
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124702251
1-(3-aminopiperidin-1-yl)-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119377091
[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119594333

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride (CID 119593611) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride is CC(N)C1CCCN(C(=O)COc2ccccc2OCC(F)(F)F)C1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride?
The InChIKey is HSUNDIWKJIIJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3.ClH/c1-12(21)13-5-4-8-22(9-13)16(23)10-24-14-6-2-3-7-15(14)25-11-17(18,19)20;/h2-3,6-7,12-13H,4-5,8-11,21H2,1H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride has a molecular weight of 396.84 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride is sourced from PubChem (CID 119593611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).