1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride

C10H18ClF3N2OS — CID 119517514

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)CSC(F)(F)F)CC1.Cl
InChIInChI=1S/C10H17F3N2OS.ClH/c1-7(14)8-2-4-15(5-3-8)9(16)6-17-10(11,12)13;/h7-8H,2-6,14H2,1H3;1H
InChIKeyVWDAGGQEUAKUMT-UHFFFAOYSA-N
MW306.78 g/mol
LogP2.25
Rot. Bonds3

About 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride (PubChem CID 119517514) has the molecular formula C10H18ClF3N2OS and a molecular weight of 306.78 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride
PubChem CID119517514
Molecular FormulaC10H18ClF3N2OS
Molecular Weight306.78 g/mol
Exact Mass306.08
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)CSC(F)(F)F)CC1.Cl
InChIInChI=1S/C10H17F3N2OS.ClH/c1-7(14)8-2-4-15(5-3-8)9(16)6-17-10(11,12)13;/h7-8H,2-6,14H2,1H3;1H
InChIKeyVWDAGGQEUAKUMT-UHFFFAOYSA-N
XLogP2.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(trifluoromethylsulfanyl)ethanone
CID 119373587
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone
CID 112630515
1-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63594642
1-[4-(1-aminoethyl)piperidin-1-yl]-3-ethylpentan-1-one;hydrochloride
CID 119518372
1-[4-(1-aminoethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one;hydrochloride
CID 119520948
1-[4-(1-aminoethyl)piperidin-1-yl]-3-cyclopentylpropan-1-one;hydrochloride
CID 119260463
1-[4-(1-aminoethyl)piperidin-1-yl]-3-cyclohexylpropan-1-one;hydrochloride
CID 119519992
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 119410017
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112603383
1-[4-(1-aminoethyl)piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 63596026
1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119517668
1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119520963

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride (CID 119517514) is 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride is CC(N)C1CCN(C(=O)CSC(F)(F)F)CC1.Cl.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride?
The InChIKey is VWDAGGQEUAKUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2OS.ClH/c1-7(14)8-2-4-15(5-3-8)9(16)6-17-10(11,12)13;/h7-8H,2-6,14H2,1H3;1H.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride?
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride has a molecular weight of 306.78 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride is sourced from PubChem (CID 119517514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).