[4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine

C13H17F3N2O2S — CID 114960919

IUPAC[4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine
SMILESCC1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1CN
InChIInChI=1S/C13H17F3N2O2S/c1-8-4-5-18(7-9(8)6-17)21(19,20)11-3-2-10(14)12(15)13(11)16/h2-3,8-9H,4-7,17H2,1H3
InChIKeyWBUXOJFPELKCMC-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.71
Rot. Bonds3

About [4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine

[4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine (PubChem CID 114960919) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is [4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine
PubChem CID114960919
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name[4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine
SMILESCC1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1CN
InChIInChI=1S/C13H17F3N2O2S/c1-8-4-5-18(7-9(8)6-17)21(19,20)11-3-2-10(14)12(15)13(11)16/h2-3,8-9H,4-7,17H2,1H3
InChIKeyWBUXOJFPELKCMC-UHFFFAOYSA-N
XLogP1.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960772
[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960912
[1-(2,5-dichlorophenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960842
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-ol
CID 79031400
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120712583
(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 135100519
1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-amine
CID 43556384
N-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120706957
[4-(2,3,4-trifluorophenyl)sulfonylmorpholin-2-yl]methanamine
CID 114398416
(4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926596
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile
CID 114960756
[1-(2-methoxyphenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960870

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine?
The IUPAC name of [4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine (CID 114960919) is [4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine.
What is the SMILES notation for [4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine?
The canonical SMILES for [4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine is CC1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1CN.
What is the InChIKey of [4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine?
The InChIKey is WBUXOJFPELKCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-8-4-5-18(7-9(8)6-17)21(19,20)11-3-2-10(14)12(15)13(11)16/h2-3,8-9H,4-7,17H2,1H3.
What are the key properties of [4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine?
[4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine has a molecular weight of 322.35 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine is sourced from PubChem (CID 114960919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).