[4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine

C13H17F3N2O2S — CID 107160228

IUPAC[4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C13H17F3N2O2S/c1-13(8-17)2-4-18(5-3-13)21(19,20)12-10(15)6-9(14)7-11(12)16/h6-7H,2-5,8,17H2,1H3
InChIKeyUBFYCXLVKMXLQY-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.85
Rot. Bonds3

About [4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine

[4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine (PubChem CID 107160228) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is [4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine
PubChem CID107160228
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name[4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C13H17F3N2O2S/c1-13(8-17)2-4-18(5-3-13)21(19,20)12-10(15)6-9(14)7-11(12)16/h6-7H,2-5,8,17H2,1H3
InChIKeyUBFYCXLVKMXLQY-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

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Related Compounds

4-(aminomethyl)-4-methylpiperidine-1-sulfonamide
CID 107160182
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777756
[1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778017
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777755
[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777896
[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777102
[1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777543
[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777837
[1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777955
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777233

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine?
The IUPAC name of [4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine (CID 107160228) is [4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine.
What is the SMILES notation for [4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine?
The canonical SMILES for [4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine is CC1(CN)CCN(S(=O)(=O)c2c(F)cc(F)cc2F)CC1.
What is the InChIKey of [4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine?
The InChIKey is UBFYCXLVKMXLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-13(8-17)2-4-18(5-3-13)21(19,20)12-10(15)6-9(14)7-11(12)16/h6-7H,2-5,8,17H2,1H3.
What are the key properties of [4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine?
[4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-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 [4-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]methanamine is sourced from PubChem (CID 107160228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).