2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine

C12H22F3N3S — CID 107132585

IUPAC2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
SMILESNCC(C1CCSC1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3S/c13-12(14,15)9-17-2-4-18(5-3-17)11(7-16)10-1-6-19-8-10/h10-11H,1-9,16H2
InChIKeyDJGGUZMJRQXDKC-UHFFFAOYSA-N
MW297.39 g/mol
LogP1.25
Rot. Bonds4

About 2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine

2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine (PubChem CID 107132585) has the molecular formula C12H22F3N3S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
PubChem CID107132585
Molecular FormulaC12H22F3N3S
Molecular Weight297.39 g/mol
Exact Mass297.15
IUPAC Name2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
SMILESNCC(C1CCSC1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3S/c13-12(14,15)9-17-2-4-18(5-3-17)11(7-16)10-1-6-19-8-10/h10-11H,1-9,16H2
InChIKeyDJGGUZMJRQXDKC-UHFFFAOYSA-N
XLogP1.25
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(1-methylsulfanylpropan-2-yl)-5-(trifluoromethyl)piperidin-3-amine
CID 134514969
[3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine
CID 43173289
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
CID 54927241
1,1-Dioxo-4-[3-(trifluoromethyl)piperidin-1-yl]thiolan-3-amine
CID 62692740
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
CID 62870916
1,1,1-Trifluoro-2-(3-methylthiomorpholin-4-yl)pentan-3-amine
CID 64039717
1,1-dioxo-N-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]thiolan-3-amine
CID 65532304
1,1-Dioxo-4-[4-(trifluoromethyl)piperidin-1-yl]thiolan-3-amine
CID 65537986
[5-Methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiolan-3-yl]methanamine
CID 79949744
N-(thiolan-2-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 80584187
N-[(2-methylthiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 80722722
1-(4-Methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine
CID 82760328

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The IUPAC name of 2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine (CID 107132585) is 2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The canonical SMILES for 2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine is NCC(C1CCSC1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The InChIKey is DJGGUZMJRQXDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3S/c13-12(14,15)9-17-2-4-18(5-3-17)11(7-16)10-1-6-19-8-10/h10-11H,1-9,16H2.
What are the key properties of 2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine has a molecular weight of 297.39 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 107132585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).