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

C12H23F3N2O2S — CID 115900778

IUPAC1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
SMILESCCS(=O)(=O)CC(C)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H23F3N2O2S/c1-3-20(18,19)8-10(2)16-6-11-4-5-17(7-11)9-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyOREIUIDCMBWFQH-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.28
Rot. Bonds7

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

1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine (PubChem CID 115900778) has the molecular formula C12H23F3N2O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
PubChem CID115900778
Molecular FormulaC12H23F3N2O2S
Molecular Weight316.39 g/mol
Exact Mass316.14
IUPAC Name1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
SMILESCCS(=O)(=O)CC(C)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H23F3N2O2S/c1-3-20(18,19)8-10(2)16-6-11-4-5-17(7-11)9-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyOREIUIDCMBWFQH-UHFFFAOYSA-N
XLogP1.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60856486
N-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylsulfonylpropan-2-amine
CID 64629745
3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide
CID 79585238
1-(4-fluorophenyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 84588050
(2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 97230283
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855134
1-ethylsulfonyl-N-[(1-methylpiperidin-4-yl)methyl]propan-2-amine
CID 115900963
N-(cyclopropylmethyl)-1-ethylsulfonylpropan-2-amine
CID 115626115
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 60855135
1-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 60856164
1-(2-methoxyphenyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 119165105
(2R)-2-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854697

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The IUPAC name of 1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine (CID 115900778) is 1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for 1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for 1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine is CCS(=O)(=O)CC(C)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The InChIKey is OREIUIDCMBWFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O2S/c1-3-20(18,19)8-10(2)16-6-11-4-5-17(7-11)9-12(13,14)15/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine?
1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine has a molecular weight of 316.39 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 115900778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).