1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride

C16H22ClF3N2OS — CID 119593171

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CSc2cccc(C(F)(F)F)c2)C1.Cl
InChIInChI=1S/C16H21F3N2OS.ClH/c1-11(20)12-4-3-7-21(9-12)15(22)10-23-14-6-2-5-13(8-14)16(17,18)19;/h2,5-6,8,11-12H,3-4,7,9-10,20H2,1H3;1H
InChIKeyROTMERBYNVCIIS-UHFFFAOYSA-N
MW382.88 g/mol
LogP3.81
Rot. Bonds4

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride (PubChem CID 119593171) has the molecular formula C16H22ClF3N2OS and a molecular weight of 382.88 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
PubChem CID119593171
Molecular FormulaC16H22ClF3N2OS
Molecular Weight382.88 g/mol
Exact Mass382.11
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CSc2cccc(C(F)(F)F)c2)C1.Cl
InChIInChI=1S/C16H21F3N2OS.ClH/c1-11(20)12-4-3-7-21(9-12)15(22)10-23-14-6-2-5-13(8-14)16(17,18)19;/h2,5-6,8,11-12H,3-4,7,9-10,20H2,1H3;1H
InChIKeyROTMERBYNVCIIS-UHFFFAOYSA-N
XLogP3.81
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 124690087
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone
CID 119594473
[3-(1-aminoethyl)piperidin-1-yl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 119596794
[3-(1-aminoethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 119595883
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 86975378
[3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119593899
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
CID 119594432
1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone
CID 119594480
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 91645395
1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119466567

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride (CID 119593171) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride is CC(N)C1CCCN(C(=O)CSc2cccc(C(F)(F)F)c2)C1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
The InChIKey is ROTMERBYNVCIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2OS.ClH/c1-11(20)12-4-3-7-21(9-12)15(22)10-23-14-6-2-5-13(8-14)16(17,18)19;/h2,5-6,8,11-12H,3-4,7,9-10,20H2,1H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride has a molecular weight of 382.88 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride is sourced from PubChem (CID 119593171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).