[4-(4-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate

C19H17F2NS — CID 126684329

IUPAC[4-(4-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate
SMILESN#CSc1c(F)cc(-c2ccc(C3CCCCC3)cc2)cc1F
InChIInChI=1S/C19H17F2NS/c20-17-10-16(11-18(21)19(17)23-12-22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-11,13H,1-5H2
InChIKeyNSNWPVAQXGMOGO-UHFFFAOYSA-N
MW329.42 g/mol
LogP6.25
Rot. Bonds3

About [4-(4-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate

[4-(4-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate (PubChem CID 126684329) has the molecular formula C19H17F2NS and a molecular weight of 329.42 g/mol. Its IUPAC name is [4-(4-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-(4-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate
PubChem CID126684329
Molecular FormulaC19H17F2NS
Molecular Weight329.42 g/mol
Exact Mass329.10
IUPAC Name[4-(4-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate
SMILESN#CSc1c(F)cc(-c2ccc(C3CCCCC3)cc2)cc1F
InChIInChI=1S/C19H17F2NS/c20-17-10-16(11-18(21)19(17)23-12-22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-11,13H,1-5H2
InChIKeyNSNWPVAQXGMOGO-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-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate?
The IUPAC name of [4-(4-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate (CID 126684329) is [4-(4-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate.
What is the SMILES notation for [4-(4-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate?
The canonical SMILES for [4-(4-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate is N#CSc1c(F)cc(-c2ccc(C3CCCCC3)cc2)cc1F.
What is the InChIKey of [4-(4-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate?
The InChIKey is NSNWPVAQXGMOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NS/c20-17-10-16(11-18(21)19(17)23-12-22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-11,13H,1-5H2.
What are the key properties of [4-(4-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate?
[4-(4-cyclohexylphenyl)-2,6-difluorophenyl] 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-cyclohexylphenyl)-2,6-difluorophenyl] thiocyanate is sourced from PubChem (CID 126684329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).