N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine

C11H21F3N2O2S — CID 62575873

IUPACN-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine
SMILESCS(=O)(=O)CCNCCN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H21F3N2O2S/c1-19(17,18)8-5-15-4-7-16-6-2-3-10(9-16)11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyRCETVCOJFWSDFO-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.89
Rot. Bonds6

About N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine

N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine (PubChem CID 62575873) has the molecular formula C11H21F3N2O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine.

Molecular Properties

Compound NameN-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine
PubChem CID62575873
Molecular FormulaC11H21F3N2O2S
Molecular Weight302.36 g/mol
Exact Mass302.13
IUPAC NameN-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine
SMILESCS(=O)(=O)CCNCCN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H21F3N2O2S/c1-19(17,18)8-5-15-4-7-16-6-2-3-10(9-16)11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyRCETVCOJFWSDFO-UHFFFAOYSA-N
XLogP0.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine?
The IUPAC name of N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine (CID 62575873) is N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine.
What is the SMILES notation for N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine?
The canonical SMILES for N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine is CS(=O)(=O)CCNCCN1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine?
The InChIKey is RCETVCOJFWSDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O2S/c1-19(17,18)8-5-15-4-7-16-6-2-3-10(9-16)11(12,13)14/h10,15H,2-9H2,1H3.
What are the key properties of N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine?
N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine has a molecular weight of 302.36 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine is sourced from PubChem (CID 62575873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).