[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride

C12H16ClF3N2O2S — CID 119969346

IUPAC[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCCN1S(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H15F3N2O2S.ClH/c13-9-5-11(15)12(6-10(9)14)20(18,19)17-4-2-1-3-8(17)7-16;/h5-6,8H,1-4,7,16H2;1H
InChIKeyGPAXPBJDQVUKGE-UHFFFAOYSA-N
MW344.79 g/mol
LogP2.03
Rot. Bonds3

About [1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride

[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride (PubChem CID 119969346) has the molecular formula C12H16ClF3N2O2S and a molecular weight of 344.79 g/mol. Its IUPAC name is [1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
PubChem CID119969346
Molecular FormulaC12H16ClF3N2O2S
Molecular Weight344.79 g/mol
Exact Mass344.06
IUPAC Name[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCCN1S(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H15F3N2O2S.ClH/c13-9-5-11(15)12(6-10(9)14)20(18,19)17-4-2-1-3-8(17)7-16;/h5-6,8H,1-4,7,16H2;1H
InChIKeyGPAXPBJDQVUKGE-UHFFFAOYSA-N
XLogP2.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988783
[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119969412
[(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124695565
[1-(2,4-difluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969239
[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969331
[1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 120708048
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 119969291
[(2S)-1-(2-bromo-5-fluorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124701057
[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115752536
1-(2,4-difluoro-5-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 75425163
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 119988722
[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine
CID 116640169

Frequently Asked Questions

What is the IUPAC name of [1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride?
The IUPAC name of [1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride (CID 119969346) is [1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride is Cl.NCC1CCCCN1S(=O)(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of [1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride?
The InChIKey is GPAXPBJDQVUKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S.ClH/c13-9-5-11(15)12(6-10(9)14)20(18,19)17-4-2-1-3-8(17)7-16;/h5-6,8H,1-4,7,16H2;1H.
What are the key properties of [1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride?
[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride has a molecular weight of 344.79 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 119969346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).