2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride

C13H22ClF3N2O3 — CID 120793643

IUPAC2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCCC(O)(C(F)(F)F)C1)C1CCOCC1
InChIInChI=1S/C13H21F3N2O3.ClH/c14-13(15,16)12(20)4-1-5-18(8-12)11(19)10(17)9-2-6-21-7-3-9;/h9-10,20H,1-8,17H2;1H
InChIKeyDLHBYSCOZWHMRT-UHFFFAOYSA-N
MW346.78 g/mol
LogP1.08
Rot. Bonds2

About 2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride

2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (PubChem CID 120793643) has the molecular formula C13H22ClF3N2O3 and a molecular weight of 346.78 g/mol. Its IUPAC name is 2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
PubChem CID120793643
Molecular FormulaC13H22ClF3N2O3
Molecular Weight346.78 g/mol
Exact Mass346.13
IUPAC Name2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCCC(O)(C(F)(F)F)C1)C1CCOCC1
InChIInChI=1S/C13H21F3N2O3.ClH/c14-13(15,16)12(20)4-1-5-18(8-12)11(19)10(17)9-2-6-21-7-3-9;/h9-10,20H,1-8,17H2;1H
InChIKeyDLHBYSCOZWHMRT-UHFFFAOYSA-N
XLogP1.08
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.78
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120794119
2-amino-1-(3,3-dimethylpiperidin-1-yl)-2-(oxan-4-yl)ethanone
CID 120788464
2-amino-1-(3,3-diethylpyrrolidin-1-yl)-2-(oxan-4-yl)ethanone;hydrochloride
CID 120792953
2-amino-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-2-(oxan-4-yl)ethanone
CID 120796476
2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-2-(oxan-4-yl)ethanone
CID 120791664
2-amino-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(oxan-4-yl)ethanone
CID 120795298
2-amino-2-cyclopentyl-1-morpholin-4-ylethanone
CID 54288734
2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 119326792
(2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119800798
2-amino-1-[3-(2-methylpropyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120795292
2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone
CID 120800942
2-amino-1-(4-cyclopentyloxypiperidin-1-yl)-2-(oxan-4-yl)ethanone
CID 120791276

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (CID 120793643) is 2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is Cl.NC(C(=O)N1CCCC(O)(C(F)(F)F)C1)C1CCOCC1.
What is the InChIKey of 2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The InChIKey is DLHBYSCOZWHMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3.ClH/c14-13(15,16)12(20)4-1-5-18(8-12)11(19)10(17)9-2-6-21-7-3-9;/h9-10,20H,1-8,17H2;1H.
What are the key properties of 2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride has a molecular weight of 346.78 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 120793643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).