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

C11H22F3N3S — CID 60810555

IUPAC4-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine
SMILESCSCCC(CN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H22F3N3S/c1-18-7-2-10(8-15)17-5-3-16(4-6-17)9-11(12,13)14/h10H,2-9,15H2,1H3
InChIKeyKUVYAZNUAHKFQW-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.25
Rot. Bonds6

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

4-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine (PubChem CID 60810555) has the molecular formula C11H22F3N3S and a molecular weight of 285.38 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine
PubChem CID60810555
Molecular FormulaC11H22F3N3S
Molecular Weight285.38 g/mol
Exact Mass285.15
IUPAC Name4-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine
SMILESCSCCC(CN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H22F3N3S/c1-18-7-2-10(8-15)17-5-3-16(4-6-17)9-11(12,13)14/h10H,2-9,15H2,1H3
InChIKeyKUVYAZNUAHKFQW-UHFFFAOYSA-N
XLogP1.25
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of 4-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine (CID 60810555) is 4-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for 4-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine is CSCCC(CN)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine?
The InChIKey is KUVYAZNUAHKFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3S/c1-18-7-2-10(8-15)17-5-3-16(4-6-17)9-11(12,13)14/h10H,2-9,15H2,1H3.
What are the key properties of 4-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine?
4-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine has a molecular weight of 285.38 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 60810555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).