[4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate

C13H10F3N3S — CID 164559187

IUPAC[4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate
SMILESN#CSc1ccc(CN2CC(C#N)C2)c(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3S/c14-13(15,16)12-3-11(20-8-18)2-1-10(12)7-19-5-9(4-17)6-19/h1-3,9H,5-7H2
InChIKeyMUOBROIKJZPTIO-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.23
Rot. Bonds3

About [4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate

[4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate (PubChem CID 164559187) has the molecular formula C13H10F3N3S and a molecular weight of 297.31 g/mol. Its IUPAC name is [4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate
PubChem CID164559187
Molecular FormulaC13H10F3N3S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name[4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate
SMILESN#CSc1ccc(CN2CC(C#N)C2)c(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3S/c14-13(15,16)12-3-11(20-8-18)2-1-10(12)7-19-5-9(4-17)6-19/h1-3,9H,5-7H2
InChIKeyMUOBROIKJZPTIO-UHFFFAOYSA-N
XLogP3.23
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate?
The IUPAC name of [4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate (CID 164559187) is [4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate.
What is the SMILES notation for [4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate?
The canonical SMILES for [4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate is N#CSc1ccc(CN2CC(C#N)C2)c(C(F)(F)F)c1.
What is the InChIKey of [4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate?
The InChIKey is MUOBROIKJZPTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3S/c14-13(15,16)12-3-11(20-8-18)2-1-10(12)7-19-5-9(4-17)6-19/h1-3,9H,5-7H2.
What are the key properties of [4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate?
[4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate has a molecular weight of 297.31 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate is sourced from PubChem (CID 164559187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).