1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride

C14H19Cl2F3N2O2S — CID 119984287

IUPAC1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCCN(S(=O)(=O)c2c(Cl)cccc2C(F)(F)F)C1.Cl
InChIInChI=1S/C14H18ClF3N2O2S.ClH/c1-9(19)10-4-3-7-20(8-10)23(21,22)13-11(14(16,17)18)5-2-6-12(13)15;/h2,5-6,9-10H,3-4,7-8,19H2,1H3;1H
InChIKeyAIEMAEVKHKZCLF-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.53
Rot. Bonds3

About 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride

1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride (PubChem CID 119984287) has the molecular formula C14H19Cl2F3N2O2S and a molecular weight of 407.29 g/mol. Its IUPAC name is 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
PubChem CID119984287
Molecular FormulaC14H19Cl2F3N2O2S
Molecular Weight407.29 g/mol
Exact Mass406.05
IUPAC Name1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCCN(S(=O)(=O)c2c(Cl)cccc2C(F)(F)F)C1.Cl
InChIInChI=1S/C14H18ClF3N2O2S.ClH/c1-9(19)10-4-3-7-20(8-10)23(21,22)13-11(14(16,17)18)5-2-6-12(13)15;/h2,5-6,9-10H,3-4,7-8,19H2,1H3;1H
InChIKeyAIEMAEVKHKZCLF-UHFFFAOYSA-N
XLogP3.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride (CID 119984287) is 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride is CC(N)C1CCCN(S(=O)(=O)c2c(Cl)cccc2C(F)(F)F)C1.Cl.
What is the InChIKey of 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is AIEMAEVKHKZCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O2S.ClH/c1-9(19)10-4-3-7-20(8-10)23(21,22)13-11(14(16,17)18)5-2-6-12(13)15;/h2,5-6,9-10H,3-4,7-8,19H2,1H3;1H.
What are the key properties of 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 407.29 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 119984287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).