(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine

C13H17F3N2O2S — CID 129379188

IUPAC(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESC[C@@H](N)[C@H]1CCCN(S(=O)(=O)c2c(F)cc(F)cc2F)C1
InChIInChI=1S/C13H17F3N2O2S/c1-8(17)9-3-2-4-18(7-9)21(19,20)13-11(15)5-10(14)6-12(13)16/h5-6,8-9H,2-4,7,17H2,1H3/t8-,9+/m1/s1
InChIKeyPXDWHTWCXVGCMS-BDAKNGLRSA-N
MW322.35 g/mol
LogP1.85
Rot. Bonds3

About (1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine

(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine (PubChem CID 129379188) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is (1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine
PubChem CID129379188
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESC[C@@H](N)[C@H]1CCCN(S(=O)(=O)c2c(F)cc(F)cc2F)C1
InChIInChI=1S/C13H17F3N2O2S/c1-8(17)9-3-2-4-18(7-9)21(19,20)13-11(15)5-10(14)6-12(13)16/h5-6,8-9H,2-4,7,17H2,1H3/t8-,9+/m1/s1
InChIKeyPXDWHTWCXVGCMS-BDAKNGLRSA-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

1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984491
1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984585
(1S)-1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124553884
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984302
1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984478
1-[1-(2,6-dimethoxyphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710896
5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 129369876
N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide
CID 119984443
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-3-amine
CID 55029986
1-[1-(2-fluoro-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710910
2-[1-(2,4,6-trifluorophenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681738

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine?
The IUPAC name of (1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine (CID 129379188) is (1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine.
What is the SMILES notation for (1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine?
The canonical SMILES for (1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine is C[C@@H](N)[C@H]1CCCN(S(=O)(=O)c2c(F)cc(F)cc2F)C1.
What is the InChIKey of (1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine?
The InChIKey is PXDWHTWCXVGCMS-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-8(17)9-3-2-4-18(7-9)21(19,20)13-11(15)5-10(14)6-12(13)16/h5-6,8-9H,2-4,7,17H2,1H3/t8-,9+/m1/s1.
What are the key properties of (1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine?
(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine 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 (1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine is sourced from PubChem (CID 129379188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).