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

C13H24F3N3S — CID 79956887

IUPAC[2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine
SMILESCC1SCCCC1(CN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3S/c1-11-12(9-17,3-2-8-20-11)19-6-4-18(5-7-19)10-13(14,15)16/h11H,2-10,17H2,1H3
InChIKeyLZCMTHPRSFVQPT-UHFFFAOYSA-N
MW311.42 g/mol
LogP1.78
Rot. Bonds3

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

[2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine (PubChem CID 79956887) has the molecular formula C13H24F3N3S and a molecular weight of 311.42 g/mol. Its IUPAC name is [2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine.

Molecular Properties

Compound Name[2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine
PubChem CID79956887
Molecular FormulaC13H24F3N3S
Molecular Weight311.42 g/mol
Exact Mass311.16
IUPAC Name[2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine
SMILESCC1SCCCC1(CN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3S/c1-11-12(9-17,3-2-8-20-11)19-6-4-18(5-7-19)10-13(14,15)16/h11H,2-10,17H2,1H3
InChIKeyLZCMTHPRSFVQPT-UHFFFAOYSA-N
XLogP1.78
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?
The IUPAC name of [2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine (CID 79956887) is [2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine.
What is the SMILES notation for [2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?
The canonical SMILES for [2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine is CC1SCCCC1(CN)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of [2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?
The InChIKey is LZCMTHPRSFVQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3S/c1-11-12(9-17,3-2-8-20-11)19-6-4-18(5-7-19)10-13(14,15)16/h11H,2-10,17H2,1H3.
What are the key properties of [2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?
[2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine has a molecular weight of 311.42 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine is sourced from PubChem (CID 79956887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).