[3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine

C13H17F3N2O2S — CID 120777370

IUPAC[3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O2S/c1-12(8-17)6-7-18(9-12)21(19,20)11-5-3-2-4-10(11)13(14,15)16/h2-5H,6-9,17H2,1H3
InChIKeyLYJYJPJSAXIWEO-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.06
Rot. Bonds3

About [3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine

[3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 120777370) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is [3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine
PubChem CID120777370
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name[3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O2S/c1-12(8-17)6-7-18(9-12)21(19,20)11-5-3-2-4-10(11)13(14,15)16/h2-5H,6-9,17H2,1H3
InChIKeyLYJYJPJSAXIWEO-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of [3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine (CID 120777370) is [3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of [3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is LYJYJPJSAXIWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-12(8-17)6-7-18(9-12)21(19,20)11-5-3-2-4-10(11)13(14,15)16/h2-5H,6-9,17H2,1H3.
What are the key properties of [3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine?
[3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 322.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120777370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).