[3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine

C13H17F3N2O2S — CID 119984944

IUPAC[3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine
SMILESCC1CCCN(S(=O)(=O)c2cc(F)c(F)c(F)c2)C1CN
InChIInChI=1S/C13H17F3N2O2S/c1-8-3-2-4-18(12(8)7-17)21(19,20)9-5-10(14)13(16)11(15)6-9/h5-6,8,12H,2-4,7,17H2,1H3
InChIKeyMIFYULUSGFTLFP-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.85
Rot. Bonds3

About [3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine

[3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine (PubChem CID 119984944) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is [3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine
PubChem CID119984944
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name[3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine
SMILESCC1CCCN(S(=O)(=O)c2cc(F)c(F)c(F)c2)C1CN
InChIInChI=1S/C13H17F3N2O2S/c1-8-3-2-4-18(12(8)7-17)21(19,20)9-5-10(14)13(16)11(15)6-9/h5-6,8,12H,2-4,7,17H2,1H3
InChIKeyMIFYULUSGFTLFP-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 107328297
[1-(2,4-difluorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984795
3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
CID 119984868
[(2R,3S)-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 124677567
[(2R,3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 124688215
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119984843
[1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984882
[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119984901
[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984863
[1-(3-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanamine
CID 102783770
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline
CID 114625577
2-[4-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203419

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine?
The IUPAC name of [3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine (CID 119984944) is [3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine.
What is the SMILES notation for [3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine?
The canonical SMILES for [3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine is CC1CCCN(S(=O)(=O)c2cc(F)c(F)c(F)c2)C1CN.
What is the InChIKey of [3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine?
The InChIKey is MIFYULUSGFTLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-8-3-2-4-18(12(8)7-17)21(19,20)9-5-10(14)13(16)11(15)6-9/h5-6,8,12H,2-4,7,17H2,1H3.
What are the key properties of [3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine?
[3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine has a molecular weight of 322.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine is sourced from PubChem (CID 119984944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).