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

C25H16F5NS — CID 171752392

IUPAC5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene
SMILESCCCCc1ccc(C#Cc2cc(F)c(-c3cc(F)c(N=C=S)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C25H16F5NS/c1-2-3-4-15-5-7-17(19(26)9-15)8-6-16-10-20(27)24(21(28)11-16)18-12-22(29)25(31-14-32)23(30)13-18/h5,7,9-13H,2-4H2,1H3
InChIKeyYSPAWBMFXLJASY-UHFFFAOYSA-N
MW457.47 g/mol
LogP7.53
Rot. Bonds5

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

5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene (PubChem CID 171752392) has the molecular formula C25H16F5NS and a molecular weight of 457.47 g/mol. Its IUPAC name is 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene
PubChem CID171752392
Molecular FormulaC25H16F5NS
Molecular Weight457.47 g/mol
Exact Mass457.09
IUPAC Name5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene
SMILESCCCCc1ccc(C#Cc2cc(F)c(-c3cc(F)c(N=C=S)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C25H16F5NS/c1-2-3-4-15-5-7-17(19(26)9-15)8-6-16-10-20(27)24(21(28)11-16)18-12-22(29)25(31-14-32)23(30)13-18/h5,7,9-13H,2-4H2,1H3
InChIKeyYSPAWBMFXLJASY-UHFFFAOYSA-N
XLogP7.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 57.53
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

6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2,6-difluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847008
1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
6-[2,6-difluoro-4-[2-(2-fluoro-4-hexylphenyl)ethynyl]phenyl]-2,3-difluoronaphthalene
CID 139846707
1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 144975580
1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 170414470
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(2-fluoro-4-pentylphenyl)ethynyl]benzene
CID 129036603
1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene
CID 170532827
4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
CID 171752218
3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile
CID 175386316
5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene
CID 171752246
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene?
The IUPAC name of 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene (CID 171752392) is 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene.
What is the SMILES notation for 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene?
The canonical SMILES for 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene is CCCCc1ccc(C#Cc2cc(F)c(-c3cc(F)c(N=C=S)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene?
The InChIKey is YSPAWBMFXLJASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5NS/c1-2-3-4-15-5-7-17(19(26)9-15)8-6-16-10-20(27)24(21(28)11-16)18-12-22(29)25(31-14-32)23(30)13-18/h5,7,9-13H,2-4H2,1H3.
What are the key properties of 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene?
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene has a molecular weight of 457.47 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene is sourced from PubChem (CID 171752392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).