(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate

C9H13F3N2S — CID 14981380

IUPAC(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate
SMILESN#CSC(CN1CCCCC1)C(F)(F)F
InChIInChI=1S/C9H13F3N2S/c10-9(11,12)8(15-7-13)6-14-4-2-1-3-5-14/h8H,1-6H2
InChIKeyIPXXZCHLACTOCZ-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.62
Rot. Bonds3

About (1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate

(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate (PubChem CID 14981380) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate
PubChem CID14981380
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate
SMILESN#CSC(CN1CCCCC1)C(F)(F)F
InChIInChI=1S/C9H13F3N2S/c10-9(11,12)8(15-7-13)6-14-4-2-1-3-5-14/h8H,1-6H2
InChIKeyIPXXZCHLACTOCZ-UHFFFAOYSA-N
XLogP2.62
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate?
The IUPAC name of (1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate (CID 14981380) is (1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate.
What is the SMILES notation for (1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate?
The canonical SMILES for (1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate is N#CSC(CN1CCCCC1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate?
The InChIKey is IPXXZCHLACTOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c10-9(11,12)8(15-7-13)6-14-4-2-1-3-5-14/h8H,1-6H2.
What are the key properties of (1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate?
(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate has a molecular weight of 238.28 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) thiocyanate is sourced from PubChem (CID 14981380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).