5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine

C12H24F3N3S — CID 103088598

IUPAC5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine
SMILESCSCCCC(CN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3S/c1-19-8-2-3-11(9-16)18-6-4-17(5-7-18)10-12(13,14)15/h11H,2-10,16H2,1H3
InChIKeyBNYQKZWZPOPETK-UHFFFAOYSA-N
MW299.41 g/mol
LogP1.64
Rot. Bonds7

About 5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine

5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine (PubChem CID 103088598) has the molecular formula C12H24F3N3S and a molecular weight of 299.41 g/mol. Its IUPAC name is 5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine.

Molecular Properties

Compound Name5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine
PubChem CID103088598
Molecular FormulaC12H24F3N3S
Molecular Weight299.41 g/mol
Exact Mass299.16
IUPAC Name5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine
SMILESCSCCCC(CN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3S/c1-19-8-2-3-11(9-16)18-6-4-17(5-7-18)10-12(13,14)15/h11H,2-10,16H2,1H3
InChIKeyBNYQKZWZPOPETK-UHFFFAOYSA-N
XLogP1.64
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine?
The IUPAC name of 5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine (CID 103088598) is 5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine.
What is the SMILES notation for 5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine?
The canonical SMILES for 5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine is CSCCCC(CN)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine?
The InChIKey is BNYQKZWZPOPETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3S/c1-19-8-2-3-11(9-16)18-6-4-17(5-7-18)10-12(13,14)15/h11H,2-10,16H2,1H3.
What are the key properties of 5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine?
5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine has a molecular weight of 299.41 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine is sourced from PubChem (CID 103088598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).