5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene

C26H19F4NS — CID 171752246

IUPAC5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene
SMILESCCCCc1cc(F)c(C#Cc2ccc(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(F)c1
InChIInChI=1S/C26H19F4NS/c1-3-4-5-18-11-22(27)21(23(28)12-18)9-7-17-6-8-20(16(2)10-17)19-13-24(29)26(31-15-32)25(30)14-19/h6,8,10-14H,3-5H2,1-2H3
InChIKeyFNSPSPYNTKUPMP-UHFFFAOYSA-N
MW453.50 g/mol
LogP7.70
Rot. Bonds5

About 5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene

5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene (PubChem CID 171752246) has the molecular formula C26H19F4NS and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene
PubChem CID171752246
Molecular FormulaC26H19F4NS
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Name5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene
SMILESCCCCc1cc(F)c(C#Cc2ccc(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(F)c1
InChIInChI=1S/C26H19F4NS/c1-3-4-5-18-11-22(27)21(23(28)12-18)9-7-17-6-8-20(16(2)10-17)19-13-24(29)26(31-15-32)25(30)14-19/h6,8,10-14H,3-5H2,1-2H3
InChIKeyFNSPSPYNTKUPMP-UHFFFAOYSA-N
XLogP7.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 170444195
1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene
CID 126611194
1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683143
1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene
CID 21304347
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene
CID 171752392
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736
2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 67683140
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846574
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
CID 134376175

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene?
The IUPAC name of 5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene (CID 171752246) is 5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene?
The canonical SMILES for 5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene is CCCCc1cc(F)c(C#Cc2ccc(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(F)c1.
What is the InChIKey of 5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene?
The InChIKey is FNSPSPYNTKUPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4NS/c1-3-4-5-18-11-22(27)21(23(28)12-18)9-7-17-6-8-20(16(2)10-17)19-13-24(29)26(31-15-32)25(30)14-19/h6,8,10-14H,3-5H2,1-2H3.
What are the key properties of 5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene?
5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene has a molecular weight of 453.50 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene is sourced from PubChem (CID 171752246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).