[4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate

C19H17F2NS — CID 126684317

IUPAC[4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate
SMILESN#CSc1ccc(-c2ccc(C3CCCCC3)cc2F)cc1F
InChIInChI=1S/C19H17F2NS/c20-17-10-14(13-4-2-1-3-5-13)6-8-16(17)15-7-9-19(23-12-22)18(21)11-15/h6-11,13H,1-5H2
InChIKeyJJLLYFAYAVZGMT-UHFFFAOYSA-N
MW329.42 g/mol
LogP6.25
Rot. Bonds3

About [4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate

[4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate (PubChem CID 126684317) has the molecular formula C19H17F2NS and a molecular weight of 329.42 g/mol. Its IUPAC name is [4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate
PubChem CID126684317
Molecular FormulaC19H17F2NS
Molecular Weight329.42 g/mol
Exact Mass329.10
IUPAC Name[4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate
SMILESN#CSc1ccc(-c2ccc(C3CCCCC3)cc2F)cc1F
InChIInChI=1S/C19H17F2NS/c20-17-10-14(13-4-2-1-3-5-13)6-8-16(17)15-7-9-19(23-12-22)18(21)11-15/h6-11,13H,1-5H2
InChIKeyJJLLYFAYAVZGMT-UHFFFAOYSA-N
XLogP6.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.42
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate?
The IUPAC name of [4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate (CID 126684317) is [4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate.
What is the SMILES notation for [4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate?
The canonical SMILES for [4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate is N#CSc1ccc(-c2ccc(C3CCCCC3)cc2F)cc1F.
What is the InChIKey of [4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate?
The InChIKey is JJLLYFAYAVZGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NS/c20-17-10-14(13-4-2-1-3-5-13)6-8-16(17)15-7-9-19(23-12-22)18(21)11-15/h6-11,13H,1-5H2.
What are the key properties of [4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate?
[4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate has a molecular weight of 329.42 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyclohexyl-2-fluorophenyl)-2-fluorophenyl] thiocyanate is sourced from PubChem (CID 126684317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).