(1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine

C14H19F3N2O2S — CID 124553883

IUPAC(1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine
SMILESC[C@@H](N)[C@H]1CCCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C14H19F3N2O2S/c1-10(18)11-5-4-8-19(9-11)22(20,21)13-7-3-2-6-12(13)14(15,16)17/h2-3,6-7,10-11H,4-5,8-9,18H2,1H3/t10-,11+/m1/s1
InChIKeyKDZUSEYYCPQEMA-MNOVXSKESA-N
MW336.38 g/mol
LogP2.45
Rot. Bonds3

About (1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine

(1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine (PubChem CID 124553883) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is (1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine
PubChem CID124553883
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name(1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine
SMILESC[C@@H](N)[C@H]1CCCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C14H19F3N2O2S/c1-10(18)11-5-4-8-19(9-11)22(20,21)13-7-3-2-6-12(13)14(15,16)17/h2-3,6-7,10-11H,4-5,8-9,18H2,1H3/t10-,11+/m1/s1
InChIKeyKDZUSEYYCPQEMA-MNOVXSKESA-N
XLogP2.45
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124690297
1-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984251
1-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)ethanamine;hydrochloride
CID 119984364
1-[1-(2-fluoro-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710910
(1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678233
1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984212
(1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678238
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 80667317
4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
CID 103896734
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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine?
The IUPAC name of (1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine (CID 124553883) is (1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine.
What is the SMILES notation for (1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine?
The canonical SMILES for (1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine is C[C@@H](N)[C@H]1CCCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of (1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine?
The InChIKey is KDZUSEYYCPQEMA-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-10(18)11-5-4-8-19(9-11)22(20,21)13-7-3-2-6-12(13)14(15,16)17/h2-3,6-7,10-11H,4-5,8-9,18H2,1H3/t10-,11+/m1/s1.
What are the key properties of (1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine?
(1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine has a molecular weight of 336.38 g/mol, XLogP of 2.45, 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-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine is sourced from PubChem (CID 124553883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).