1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine

C11H21F3N2O2S — CID 64629945

IUPAC1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
SMILESCC(CS(C)(=O)=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H21F3N2O2S/c1-9(7-19(2,17)18)15-5-10-3-4-16(6-10)8-11(12,13)14/h9-10,15H,3-8H2,1-2H3
InChIKeyZQAVXEPEPJHMRB-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.89
Rot. Bonds6

About 1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine

1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine (PubChem CID 64629945) has the molecular formula C11H21F3N2O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
PubChem CID64629945
Molecular FormulaC11H21F3N2O2S
Molecular Weight302.36 g/mol
Exact Mass302.13
IUPAC Name1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
SMILESCC(CS(C)(=O)=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H21F3N2O2S/c1-9(7-19(2,17)18)15-5-10-3-4-16(6-10)8-11(12,13)14/h9-10,15H,3-8H2,1-2H3
InChIKeyZQAVXEPEPJHMRB-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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The IUPAC name of 1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine (CID 64629945) is 1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for 1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for 1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine is CC(CS(C)(=O)=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The InChIKey is ZQAVXEPEPJHMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O2S/c1-9(7-19(2,17)18)15-5-10-3-4-16(6-10)8-11(12,13)14/h9-10,15H,3-8H2,1-2H3.
What are the key properties of 1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine?
1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine 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 1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 64629945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).