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

C8H11F3N2S — CID 4070154

IUPAC(1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-yl) thiocyanate
SMILESN#CSC(CN1CCCC1)C(F)(F)F
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)7(14-6-12)5-13-3-1-2-4-13/h7H,1-5H2
InChIKeyQSIFSXKWTVBOAZ-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.23
Rot. Bonds3

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

(1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-yl) thiocyanate (PubChem CID 4070154) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-yl) thiocyanate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-yl) thiocyanate
PubChem CID4070154
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name(1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-yl) thiocyanate
SMILESN#CSC(CN1CCCC1)C(F)(F)F
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)7(14-6-12)5-13-3-1-2-4-13/h7H,1-5H2
InChIKeyQSIFSXKWTVBOAZ-UHFFFAOYSA-N
XLogP2.23
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.23
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-pyrrolidin-1-ylpropan-2-yl) thiocyanate?
The IUPAC name of (1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-yl) thiocyanate (CID 4070154) is (1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-yl) thiocyanate.
What is the SMILES notation for (1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-yl) thiocyanate?
The canonical SMILES for (1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-yl) thiocyanate is N#CSC(CN1CCCC1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-yl) thiocyanate?
The InChIKey is QSIFSXKWTVBOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c9-8(10,11)7(14-6-12)5-13-3-1-2-4-13/h7H,1-5H2.
What are the key properties of (1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-yl) thiocyanate?
(1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-yl) thiocyanate has a molecular weight of 224.25 g/mol, XLogP of 2.23, 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-pyrrolidin-1-ylpropan-2-yl) thiocyanate is sourced from PubChem (CID 4070154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).