1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C8H13F3N2OS — CID 138607817

IUPAC1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCN(S)CC1
InChIInChI=1S/C8H13F3N2OS/c9-8(10,11)5-12-7(14)6-1-3-13(15)4-2-6/h6,15H,1-5H2,(H,12,14)
InChIKeyCWISGUONGZFGIW-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.22
Rot. Bonds2

About 1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 138607817) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID138607817
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC Name1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCN(S)CC1
InChIInChI=1S/C8H13F3N2OS/c9-8(10,11)5-12-7(14)6-1-3-13(15)4-2-6/h6,15H,1-5H2,(H,12,14)
InChIKeyCWISGUONGZFGIW-UHFFFAOYSA-N
XLogP1.22
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.22
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-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of 1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 138607817) is 1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is O=C(NCC(F)(F)F)C1CCN(S)CC1.
What is the InChIKey of 1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is CWISGUONGZFGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c9-8(10,11)5-12-7(14)6-1-3-13(15)4-2-6/h6,15H,1-5H2,(H,12,14).
What are the key properties of 1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 242.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 138607817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).