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

C23H17F4NS — CID 170190209

IUPAC[4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate
SMILESCCCCc1ccc(-c2ccc(-c3c(F)c(F)c(SC#N)c(F)c3F)cc2)cc1
InChIInChI=1S/C23H17F4NS/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18-19(24)21(26)23(29-13-28)22(27)20(18)25/h5-12H,2-4H2,1H3
InChIKeyULCZCJANQROKES-UHFFFAOYSA-N
MW415.46 g/mol
LogP7.49
Rot. Bonds6

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

[4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate (PubChem CID 170190209) has the molecular formula C23H17F4NS and a molecular weight of 415.46 g/mol. Its IUPAC name is [4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate
PubChem CID170190209
Molecular FormulaC23H17F4NS
Molecular Weight415.46 g/mol
Exact Mass415.10
IUPAC Name[4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate
SMILESCCCCc1ccc(-c2ccc(-c3c(F)c(F)c(SC#N)c(F)c3F)cc2)cc1
InChIInChI=1S/C23H17F4NS/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18-19(24)21(26)23(29-13-28)22(27)20(18)25/h5-12H,2-4H2,1H3
InChIKeyULCZCJANQROKES-UHFFFAOYSA-N
XLogP7.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 57.49
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

[2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate
CID 170190239
[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217603
[2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate
CID 170190200
[4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217974
[2,3,5,6-tetrafluoro-4-(4-hexylphenyl)phenyl]hydrazine
CID 15001653
1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene
CID 139618170
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione
CID 132941130
1-butyl-4-phenylbenzene;ethane
CID 143743409
1-butyl-4-(4-chlorophenyl)benzene
CID 71329795
4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile
CID 70362901

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate?
The IUPAC name of [4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate (CID 170190209) is [4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate.
What is the SMILES notation for [4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate?
The canonical SMILES for [4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate is CCCCc1ccc(-c2ccc(-c3c(F)c(F)c(SC#N)c(F)c3F)cc2)cc1.
What is the InChIKey of [4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate?
The InChIKey is ULCZCJANQROKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4NS/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18-19(24)21(26)23(29-13-28)22(27)20(18)25/h5-12H,2-4H2,1H3.
What are the key properties of [4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate?
[4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate has a molecular weight of 415.46 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate is sourced from PubChem (CID 170190209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).