1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride

C16H22ClF3N2O2 — CID 120815169

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
SMILESCC1(C)CN(C(=O)COc2ccc(C(F)(F)F)cc2)CCC1N.Cl
InChIInChI=1S/C16H21F3N2O2.ClH/c1-15(2)10-21(8-7-13(15)20)14(22)9-23-12-5-3-11(4-6-12)16(17,18)19;/h3-6,13H,7-10,20H2,1-2H3;1H
InChIKeyLURFOLSSAVNDID-UHFFFAOYSA-N
MW366.81 g/mol
LogP3.09
Rot. Bonds3

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride (PubChem CID 120815169) has the molecular formula C16H22ClF3N2O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
PubChem CID120815169
Molecular FormulaC16H22ClF3N2O2
Molecular Weight366.81 g/mol
Exact Mass366.13
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
SMILESCC1(C)CN(C(=O)COc2ccc(C(F)(F)F)cc2)CCC1N.Cl
InChIInChI=1S/C16H21F3N2O2.ClH/c1-15(2)10-21(8-7-13(15)20)14(22)9-23-12-5-3-11(4-6-12)16(17,18)19;/h3-6,13H,7-10,20H2,1-2H3;1H
InChIKeyLURFOLSSAVNDID-UHFFFAOYSA-N
XLogP3.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 110895179
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 120817079
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-pyridin-3-yloxyethanone
CID 120818044
2-[1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidin-4-yl]acetamide
CID 56815970
methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate
CID 84603993
1-[(3S)-3-aminopiperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124593921
2-(3-acetylphenoxy)-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone
CID 120815322
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-naphthalen-1-yloxyethanone;hydrochloride
CID 120815312
1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124613081
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124575482
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-butoxyethanone;hydrochloride
CID 120817634
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-phenylmethoxyphenoxy)ethanone;hydrochloride
CID 120817423

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride (CID 120815169) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride is CC1(C)CN(C(=O)COc2ccc(C(F)(F)F)cc2)CCC1N.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The InChIKey is LURFOLSSAVNDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2.ClH/c1-15(2)10-21(8-7-13(15)20)14(22)9-23-12-5-3-11(4-6-12)16(17,18)19;/h3-6,13H,7-10,20H2,1-2H3;1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride has a molecular weight of 366.81 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride is sourced from PubChem (CID 120815169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).