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

C15H20ClF3N2OS — CID 119466567

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2OS.ClH/c16-15(17,18)11-4-3-6-13(8-11)22-10-14(21)20-7-2-1-5-12(20)9-19;/h3-4,6,8,12H,1-2,5,7,9-10,19H2;1H
InChIKeyLXLSDYKTIGOVKY-UHFFFAOYSA-N
MW368.85 g/mol
LogP3.56
Rot. Bonds4

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

1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride (PubChem CID 119466567) has the molecular formula C15H20ClF3N2OS and a molecular weight of 368.85 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
PubChem CID119466567
Molecular FormulaC15H20ClF3N2OS
Molecular Weight368.85 g/mol
Exact Mass368.09
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2OS.ClH/c16-15(17,18)11-4-3-6-13(8-11)22-10-14(21)20-7-2-1-5-12(20)9-19;/h3-4,6,8,12H,1-2,5,7,9-10,19H2;1H
InChIKeyLXLSDYKTIGOVKY-UHFFFAOYSA-N
XLogP3.56
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119466508
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119468671
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 86975378
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119593171
1-[2-(aminomethyl)piperidin-1-yl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 119469802
2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 18894939
1-(4-cyclohexyloxypiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 86873754
1-[2-(aminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119468531
1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 119470392
2-[(2S)-1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-2-yl]acetamide
CID 95330469
2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride (CID 119466567) is 1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride is Cl.NCC1CCCCN1C(=O)CSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
The InChIKey is LXLSDYKTIGOVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2OS.ClH/c16-15(17,18)11-4-3-6-13(8-11)22-10-14(21)20-7-2-1-5-12(20)9-19;/h3-4,6,8,12H,1-2,5,7,9-10,19H2;1H.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride?
1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride has a molecular weight of 368.85 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride is sourced from PubChem (CID 119466567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).