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

C13H18ClF3N2O2S — CID 120582058

IUPAC[5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1CC(CN)CN1S(=O)(=O)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C13H17F3N2O2S.ClH/c1-9-6-10(7-17)8-18(9)21(19,20)12-5-3-2-4-11(12)13(14,15)16;/h2-5,9-10H,6-8,17H2,1H3;1H
InChIKeyGXLBCLXGUMGRCY-UHFFFAOYSA-N
MW358.81 g/mol
LogP2.48
Rot. Bonds3

About [5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

[5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120582058) has the molecular formula C13H18ClF3N2O2S and a molecular weight of 358.81 g/mol. Its IUPAC name is [5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120582058
Molecular FormulaC13H18ClF3N2O2S
Molecular Weight358.81 g/mol
Exact Mass358.07
IUPAC Name[5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1CC(CN)CN1S(=O)(=O)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C13H17F3N2O2S.ClH/c1-9-6-10(7-17)8-18(9)21(19,20)12-5-3-2-4-11(12)13(14,15)16;/h2-5,9-10H,6-8,17H2,1H3;1H
InChIKeyGXLBCLXGUMGRCY-UHFFFAOYSA-N
XLogP2.48
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-methyl-1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582154
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 43605303
[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 63766584
[5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582165
[5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582130
[5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582258
[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine
CID 103089185
(2S,4R)-4-amino-N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 56719231
[1-(4-bromophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582271
3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
CID 120582098
2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 120725488
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-amine
CID 43123375

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120582058) is [5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is CC1CC(CN)CN1S(=O)(=O)c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of [5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is GXLBCLXGUMGRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S.ClH/c1-9-6-10(7-17)8-18(9)21(19,20)12-5-3-2-4-11(12)13(14,15)16;/h2-5,9-10H,6-8,17H2,1H3;1H.
What are the key properties of [5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
[5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 358.81 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120582058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).