[4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate

C16H9F4NS — CID 170190197

IUPAC[4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate
SMILESN#CSc1c(F)c(F)c(-c2ccc(C3CC3)cc2)c(F)c1F
InChIInChI=1S/C16H9F4NS/c17-12-11(10-5-3-9(4-6-10)8-1-2-8)13(18)15(20)16(14(12)19)22-7-21/h3-6,8H,1-2H2
InChIKeyPOJIWUFGDZRYPA-UHFFFAOYSA-N
MW323.31 g/mol
LogP5.36
Rot. Bonds3

About [4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate

[4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate (PubChem CID 170190197) has the molecular formula C16H9F4NS and a molecular weight of 323.31 g/mol. Its IUPAC name is [4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate
PubChem CID170190197
Molecular FormulaC16H9F4NS
Molecular Weight323.31 g/mol
Exact Mass323.04
IUPAC Name[4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate
SMILESN#CSc1c(F)c(F)c(-c2ccc(C3CC3)cc2)c(F)c1F
InChIInChI=1S/C16H9F4NS/c17-12-11(10-5-3-9(4-6-10)8-1-2-8)13(18)15(20)16(14(12)19)22-7-21/h3-6,8H,1-2H2
InChIKeyPOJIWUFGDZRYPA-UHFFFAOYSA-N
XLogP5.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.31
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate
CID 146262167
nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),22,24,26,28,30,33,35,37-octadecaene
CID 135033819
1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene
CID 156643590
[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl] thiocyanate
CID 174157015
1-fluoro-4-[4-(4-fluorophenyl)cyclohexyl]benzene
CID 122631633
[4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 142543758
1-methyl-4-[4-[4-(4-methylphenyl)cyclohexyl]phenyl]benzene
CID 59265320
2-[4-(4-cyclopropylphenyl)phenyl]-6-[4-(4-fluorophenyl)phenyl]naphthalene
CID 170293668
4-[4-(4-cyclopropylcyclohexyl)phenyl]-2-fluoro-6-methylbenzonitrile
CID 163272794
2-fluoro-5-[4-(4-methylcyclohexyl)phenyl]thiophene
CID 153380823
1-cyclopropyl-4-(4-cyclopropylphenyl)iodanuidylbenzene
CID 59545104
1-fluoro-4-(4-fluorocyclohexyl)benzene
CID 23539867

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate?
The IUPAC name of [4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate (CID 170190197) is [4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate.
What is the SMILES notation for [4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate?
The canonical SMILES for [4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate is N#CSc1c(F)c(F)c(-c2ccc(C3CC3)cc2)c(F)c1F.
What is the InChIKey of [4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate?
The InChIKey is POJIWUFGDZRYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4NS/c17-12-11(10-5-3-9(4-6-10)8-1-2-8)13(18)15(20)16(14(12)19)22-7-21/h3-6,8H,1-2H2.
What are the key properties of [4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate?
[4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate has a molecular weight of 323.31 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate is sourced from PubChem (CID 170190197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).