1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene

C25H18F3NS — CID 170532827

IUPAC1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene
SMILESCCCCc1ccc(-c2ccc(C#Cc3ccc(N=C=S)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C25H18F3NS/c1-2-3-4-17-5-9-19(10-6-17)21-13-12-20(24(27)25(21)28)11-7-18-8-14-23(29-16-30)22(26)15-18/h5-6,8-10,12-15H,2-4H2,1H3
InChIKeyIYYXATUHSGMKOZ-UHFFFAOYSA-N
MW421.49 g/mol
LogP7.25
Rot. Bonds5

About 1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene

1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene (PubChem CID 170532827) has the molecular formula C25H18F3NS and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene
PubChem CID170532827
Molecular FormulaC25H18F3NS
Molecular Weight421.49 g/mol
Exact Mass421.11
IUPAC Name1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene
SMILESCCCCc1ccc(-c2ccc(C#Cc3ccc(N=C=S)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C25H18F3NS/c1-2-3-4-17-5-9-19(10-6-17)21-13-12-20(24(27)25(21)28)11-7-18-8-14-23(29-16-30)22(26)15-18/h5-6,8-10,12-15H,2-4H2,1H3
InChIKeyIYYXATUHSGMKOZ-UHFFFAOYSA-N
XLogP7.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 57.25
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

2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 171752265
4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene
CID 132552752
2,3-difluoro-1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethynyl]benzene
CID 67864568
2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene
CID 67865358
2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 101366720
1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene
CID 171752392
2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054290
1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene
CID 165392340
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene?
The IUPAC name of 1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene (CID 170532827) is 1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene?
The canonical SMILES for 1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene is CCCCc1ccc(-c2ccc(C#Cc3ccc(N=C=S)c(F)c3)c(F)c2F)cc1.
What is the InChIKey of 1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene?
The InChIKey is IYYXATUHSGMKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NS/c1-2-3-4-17-5-9-19(10-6-17)21-13-12-20(24(27)25(21)28)11-7-18-8-14-23(29-16-30)22(26)15-18/h5-6,8-10,12-15H,2-4H2,1H3.
What are the key properties of 1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene?
1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene has a molecular weight of 421.49 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene is sourced from PubChem (CID 170532827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).