1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol

C9H17F3N2S — CID 138626116

IUPAC1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol
SMILESCC(S)N1CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2S/c1-7(15)14-4-2-8(3-5-14)13-6-9(10,11)12/h7-8,13,15H,2-6H2,1H3
InChIKeyPSUZLZSQIHFXKC-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.88
Rot. Bonds3

About 1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol

1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol (PubChem CID 138626116) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol
PubChem CID138626116
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC Name1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol
SMILESCC(S)N1CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2S/c1-7(15)14-4-2-8(3-5-14)13-6-9(10,11)12/h7-8,13,15H,2-6H2,1H3
InChIKeyPSUZLZSQIHFXKC-UHFFFAOYSA-N
XLogP1.88
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol?
The IUPAC name of 1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol (CID 138626116) is 1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol?
The canonical SMILES for 1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol is CC(S)N1CCC(NCC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol?
The InChIKey is PSUZLZSQIHFXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-7(15)14-4-2-8(3-5-14)13-6-9(10,11)12/h7-8,13,15H,2-6H2,1H3.
What are the key properties of 1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol?
1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol has a molecular weight of 242.31 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanethiol is sourced from PubChem (CID 138626116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).