2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene

C24H22FNS — CID 88868580

IUPAC2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(N=C=S)c(F)c3)cc2)cc1
InChIInChI=1S/C24H22FNS/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-24(26-17-27)23(25)16-22/h6-16H,2-5H2,1H3
InChIKeyCGEAOZQQABHYLN-UHFFFAOYSA-N
MW375.51 g/mol
LogP7.63
Rot. Bonds7

About 2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene

2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene (PubChem CID 88868580) has the molecular formula C24H22FNS and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
PubChem CID88868580
Molecular FormulaC24H22FNS
Molecular Weight375.51 g/mol
Exact Mass375.15
IUPAC Name2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(N=C=S)c(F)c3)cc2)cc1
InChIInChI=1S/C24H22FNS/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-24(26-17-27)23(25)16-22/h6-16H,2-5H2,1H3
InChIKeyCGEAOZQQABHYLN-UHFFFAOYSA-N
XLogP7.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene
CID 132552752
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 171752265
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910
1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene
CID 126611194
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene
CID 170532827
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368
1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 170414470
2-fluoro-4-(4-heptylphenyl)-1-[2-(4-propylphenyl)ethyl]benzene
CID 19906984
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
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene
CID 118873732

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene?
The IUPAC name of 2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene (CID 88868580) is 2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene.
What is the SMILES notation for 2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene?
The canonical SMILES for 2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3ccc(N=C=S)c(F)c3)cc2)cc1.
What is the InChIKey of 2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene?
The InChIKey is CGEAOZQQABHYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNS/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-24(26-17-27)23(25)16-22/h6-16H,2-5H2,1H3.
What are the key properties of 2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene?
2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 375.51 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 88868580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).