1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene

C21H15F2NS — CID 165392350

IUPAC1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
SMILESCCc1ccc(-c2ccc(-c3cc(F)c(N=C=S)cc3F)cc2)cc1
InChIInChI=1S/C21H15F2NS/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-11-20(23)21(24-13-25)12-19(18)22/h3-12H,2H2,1H3
InChIKeyNXMXLKAWUZMDFC-UHFFFAOYSA-N
MW351.42 g/mol
LogP6.60
Rot. Bonds4

About 1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene

1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene (PubChem CID 165392350) has the molecular formula C21H15F2NS and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
PubChem CID165392350
Molecular FormulaC21H15F2NS
Molecular Weight351.42 g/mol
Exact Mass351.09
IUPAC Name1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
SMILESCCc1ccc(-c2ccc(-c3cc(F)c(N=C=S)cc3F)cc2)cc1
InChIInChI=1S/C21H15F2NS/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-11-20(23)21(24-13-25)12-19(18)22/h3-12H,2H2,1H3
InChIKeyNXMXLKAWUZMDFC-UHFFFAOYSA-N
XLogP6.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.42
LogP ≤ 56.60
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'}

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Related Compounds

4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine
CID 171432502
1-[4-(4-butylcyclohexyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
CID 165392335
4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene
CID 132552752
4-ethyl-1-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 129263989
2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene
CID 118873732
7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene
CID 58807422
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
1-(4-ethylphenyl)-2-fluoro-4-(2-fluoro-4-methylphenyl)benzene
CID 169027138
11,31,45,55-tetrafluoroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene
CID 140924255
2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene
CID 88866150

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene?
The IUPAC name of 1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene (CID 165392350) is 1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene.
What is the SMILES notation for 1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene?
The canonical SMILES for 1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene is CCc1ccc(-c2ccc(-c3cc(F)c(N=C=S)cc3F)cc2)cc1.
What is the InChIKey of 1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene?
The InChIKey is NXMXLKAWUZMDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NS/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-11-20(23)21(24-13-25)12-19(18)22/h3-12H,2H2,1H3.
What are the key properties of 1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene?
1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene has a molecular weight of 351.42 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene is sourced from PubChem (CID 165392350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).