N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

C16H24ClF3N2O2S — CID 119990240

IUPACN-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2C)CC1.Cl
InChIInChI=1S/C16H23F3N2O2S.ClH/c1-3-20-11-13-6-8-21(9-7-13)24(22,23)15-10-14(16(17,18)19)5-4-12(15)2;/h4-5,10,13,20H,3,6-9,11H2,1-2H3;1H
InChIKeyNVQBZQKCWZJFRD-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.45
Rot. Bonds5

About N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (PubChem CID 119990240) has the molecular formula C16H24ClF3N2O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
PubChem CID119990240
Molecular FormulaC16H24ClF3N2O2S
Molecular Weight400.89 g/mol
Exact Mass400.12
IUPAC NameN-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2C)CC1.Cl
InChIInChI=1S/C16H23F3N2O2S.ClH/c1-3-20-11-13-6-8-21(9-7-13)24(22,23)15-10-14(16(17,18)19)5-4-12(15)2;/h4-5,10,13,20H,3,6-9,11H2,1-2H3;1H
InChIKeyNVQBZQKCWZJFRD-UHFFFAOYSA-N
XLogP3.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopropylmethyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine
CID 119987410
N-[[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990508
N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120711985
N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990512
1-[1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978495
[1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 120999453
N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]ethanamine
CID 66475846
4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid
CID 123521313
N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 80546648
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978245
N-[[1-(2-bromo-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990532
1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977513

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (CID 119990240) is N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is CCNCC1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2C)CC1.Cl.
What is the InChIKey of N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The InChIKey is NVQBZQKCWZJFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O2S.ClH/c1-3-20-11-13-6-8-21(9-7-13)24(22,23)15-10-14(16(17,18)19)5-4-12(15)2;/h4-5,10,13,20H,3,6-9,11H2,1-2H3;1H.
What are the key properties of N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride has a molecular weight of 400.89 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 119990240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).