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

C19H18FNS — CID 126684318

IUPAC[4-(4-cyclohexylphenyl)-2-fluorophenyl] thiocyanate
SMILESN#CSc1ccc(-c2ccc(C3CCCCC3)cc2)cc1F
InChIInChI=1S/C19H18FNS/c20-18-12-17(10-11-19(18)22-13-21)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-12,14H,1-5H2
InChIKeyBCLFUXUGEZTBSG-UHFFFAOYSA-N
MW311.43 g/mol
LogP6.11
Rot. Bonds3

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

[4-(4-cyclohexylphenyl)-2-fluorophenyl] thiocyanate (PubChem CID 126684318) has the molecular formula C19H18FNS and a molecular weight of 311.43 g/mol. Its IUPAC name is [4-(4-cyclohexylphenyl)-2-fluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-(4-cyclohexylphenyl)-2-fluorophenyl] thiocyanate
PubChem CID126684318
Molecular FormulaC19H18FNS
Molecular Weight311.43 g/mol
Exact Mass311.11
IUPAC Name[4-(4-cyclohexylphenyl)-2-fluorophenyl] thiocyanate
SMILESN#CSc1ccc(-c2ccc(C3CCCCC3)cc2)cc1F
InChIInChI=1S/C19H18FNS/c20-18-12-17(10-11-19(18)22-13-21)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-12,14H,1-5H2
InChIKeyBCLFUXUGEZTBSG-UHFFFAOYSA-N
XLogP6.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 56.11
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-cyclohexylphenyl)-2-fluorophenyl] thiocyanate?
The IUPAC name of [4-(4-cyclohexylphenyl)-2-fluorophenyl] thiocyanate (CID 126684318) is [4-(4-cyclohexylphenyl)-2-fluorophenyl] thiocyanate.
What is the SMILES notation for [4-(4-cyclohexylphenyl)-2-fluorophenyl] thiocyanate?
The canonical SMILES for [4-(4-cyclohexylphenyl)-2-fluorophenyl] thiocyanate is N#CSc1ccc(-c2ccc(C3CCCCC3)cc2)cc1F.
What is the InChIKey of [4-(4-cyclohexylphenyl)-2-fluorophenyl] thiocyanate?
The InChIKey is BCLFUXUGEZTBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNS/c20-18-12-17(10-11-19(18)22-13-21)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-12,14H,1-5H2.
What are the key properties of [4-(4-cyclohexylphenyl)-2-fluorophenyl] thiocyanate?
[4-(4-cyclohexylphenyl)-2-fluorophenyl] thiocyanate has a molecular weight of 311.43 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyclohexylphenyl)-2-fluorophenyl] thiocyanate is sourced from PubChem (CID 126684318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).