5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine

C12H21F3N2S — CID 79941369

IUPAC5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
SMILESCC1CC(NCC2CCN(CC(F)(F)F)C2)CS1
InChIInChI=1S/C12H21F3N2S/c1-9-4-11(7-18-9)16-5-10-2-3-17(6-10)8-12(13,14)15/h9-11,16H,2-8H2,1H3
InChIKeyMFNSLGOYDZUVHS-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.35
Rot. Bonds4

About 5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine

5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine (PubChem CID 79941369) has the molecular formula C12H21F3N2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine.

Molecular Properties

Compound Name5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
PubChem CID79941369
Molecular FormulaC12H21F3N2S
Molecular Weight282.38 g/mol
Exact Mass282.14
IUPAC Name5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
SMILESCC1CC(NCC2CCN(CC(F)(F)F)C2)CS1
InChIInChI=1S/C12H21F3N2S/c1-9-4-11(7-18-9)16-5-10-2-3-17(6-10)8-12(13,14)15/h9-11,16H,2-8H2,1H3
InChIKeyMFNSLGOYDZUVHS-UHFFFAOYSA-N
XLogP2.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine?
The IUPAC name of 5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine (CID 79941369) is 5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine.
What is the SMILES notation for 5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine?
The canonical SMILES for 5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine is CC1CC(NCC2CCN(CC(F)(F)F)C2)CS1.
What is the InChIKey of 5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine?
The InChIKey is MFNSLGOYDZUVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2S/c1-9-4-11(7-18-9)16-5-10-2-3-17(6-10)8-12(13,14)15/h9-11,16H,2-8H2,1H3.
What are the key properties of 5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine?
5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine has a molecular weight of 282.38 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine is sourced from PubChem (CID 79941369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).