[(4-chlorophenyl)-difluoromethyl] thiocyanate

C8H4ClF2NS — CID 640468

IUPAC[(4-chlorophenyl)-difluoromethyl] thiocyanate
SMILESN#CSC(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C8H4ClF2NS/c9-7-3-1-6(2-4-7)8(10,11)13-5-12/h1-4H
InChIKeyAAZMWDVQVSEZNJ-UHFFFAOYSA-N
MW219.64 g/mol
LogP3.60
Rot. Bonds2

About [(4-chlorophenyl)-difluoromethyl] thiocyanate

[(4-chlorophenyl)-difluoromethyl] thiocyanate (PubChem CID 640468) has the molecular formula C8H4ClF2NS and a molecular weight of 219.64 g/mol. Its IUPAC name is [(4-chlorophenyl)-difluoromethyl] thiocyanate.

Molecular Properties

Compound Name[(4-chlorophenyl)-difluoromethyl] thiocyanate
PubChem CID640468
Molecular FormulaC8H4ClF2NS
Molecular Weight219.64 g/mol
Exact Mass218.97
IUPAC Name[(4-chlorophenyl)-difluoromethyl] thiocyanate
SMILESN#CSC(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C8H4ClF2NS/c9-7-3-1-6(2-4-7)8(10,11)13-5-12/h1-4H
InChIKeyAAZMWDVQVSEZNJ-UHFFFAOYSA-N
XLogP3.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.64
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(4-chlorophenyl)-difluoromethyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-difluoromethyl] thiocyanate?
The IUPAC name of [(4-chlorophenyl)-difluoromethyl] thiocyanate (CID 640468) is [(4-chlorophenyl)-difluoromethyl] thiocyanate.
What is the SMILES notation for [(4-chlorophenyl)-difluoromethyl] thiocyanate?
The canonical SMILES for [(4-chlorophenyl)-difluoromethyl] thiocyanate is N#CSC(F)(F)c1ccc(Cl)cc1.
What is the InChIKey of [(4-chlorophenyl)-difluoromethyl] thiocyanate?
The InChIKey is AAZMWDVQVSEZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NS/c9-7-3-1-6(2-4-7)8(10,11)13-5-12/h1-4H.
What are the key properties of [(4-chlorophenyl)-difluoromethyl] thiocyanate?
[(4-chlorophenyl)-difluoromethyl] thiocyanate has a molecular weight of 219.64 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-difluoromethyl] thiocyanate is sourced from PubChem (CID 640468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).