[5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine

C12H22F3N3S — CID 79949744

IUPAC[5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine
SMILESCC1CC(CN)(N2CCN(CC(F)(F)F)CC2)CS1
InChIInChI=1S/C12H22F3N3S/c1-10-6-11(7-16,9-19-10)18-4-2-17(3-5-18)8-12(13,14)15/h10H,2-9,16H2,1H3
InChIKeyCTWGVMOHOQBFIL-UHFFFAOYSA-N
MW297.39 g/mol
LogP1.39
Rot. Bonds3

About [5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine

[5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine (PubChem CID 79949744) has the molecular formula C12H22F3N3S and a molecular weight of 297.39 g/mol. Its IUPAC name is [5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine.

Molecular Properties

Compound Name[5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine
PubChem CID79949744
Molecular FormulaC12H22F3N3S
Molecular Weight297.39 g/mol
Exact Mass297.15
IUPAC Name[5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine
SMILESCC1CC(CN)(N2CCN(CC(F)(F)F)CC2)CS1
InChIInChI=1S/C12H22F3N3S/c1-10-6-11(7-16,9-19-10)18-4-2-17(3-5-18)8-12(13,14)15/h10H,2-9,16H2,1H3
InChIKeyCTWGVMOHOQBFIL-UHFFFAOYSA-N
XLogP1.39
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine?
The IUPAC name of [5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine (CID 79949744) is [5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine.
What is the SMILES notation for [5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine?
The canonical SMILES for [5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine is CC1CC(CN)(N2CCN(CC(F)(F)F)CC2)CS1.
What is the InChIKey of [5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine?
The InChIKey is CTWGVMOHOQBFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3S/c1-10-6-11(7-16,9-19-10)18-4-2-17(3-5-18)8-12(13,14)15/h10H,2-9,16H2,1H3.
What are the key properties of [5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine?
[5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine has a molecular weight of 297.39 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine is sourced from PubChem (CID 79949744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).