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

C9H18F2N2S — CID 144503704

IUPAC2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethanethiol
SMILESFC(F)CN1CCC(NCCS)CC1
InChIInChI=1S/C9H18F2N2S/c10-9(11)7-13-4-1-8(2-5-13)12-3-6-14/h8-9,12,14H,1-7H2
InChIKeyPLOFRYMRIDPZDT-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.24
Rot. Bonds5

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

2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethanethiol (PubChem CID 144503704) has the molecular formula C9H18F2N2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethanethiol
PubChem CID144503704
Molecular FormulaC9H18F2N2S
Molecular Weight224.32 g/mol
Exact Mass224.12
IUPAC Name2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethanethiol
SMILESFC(F)CN1CCC(NCCS)CC1
InChIInChI=1S/C9H18F2N2S/c10-9(11)7-13-4-1-8(2-5-13)12-3-6-14/h8-9,12,14H,1-7H2
InChIKeyPLOFRYMRIDPZDT-UHFFFAOYSA-N
XLogP1.24
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.24
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 2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethanethiol?
The IUPAC name of 2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethanethiol (CID 144503704) is 2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethanethiol.
What is the SMILES notation for 2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethanethiol?
The canonical SMILES for 2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethanethiol is FC(F)CN1CCC(NCCS)CC1.
What is the InChIKey of 2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethanethiol?
The InChIKey is PLOFRYMRIDPZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2S/c10-9(11)7-13-4-1-8(2-5-13)12-3-6-14/h8-9,12,14H,1-7H2.
What are the key properties of 2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethanethiol?
2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethanethiol has a molecular weight of 224.32 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethanethiol is sourced from PubChem (CID 144503704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).