4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene

C23H19F2NS — CID 132552752

IUPAC4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene
SMILESCCCCc1ccc(-c2ccc(-c3ccc(N=C=S)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C23H19F2NS/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-20(21(24)13-18)19-10-12-23(26-15-27)22(25)14-19/h5-14H,2-4H2,1H3
InChIKeyJUSAHTPLVPLOCR-UHFFFAOYSA-N
MW379.48 g/mol
LogP7.38
Rot. Bonds6

About 4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene

4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene (PubChem CID 132552752) has the molecular formula C23H19F2NS and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene.

Molecular Properties

Compound Name4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene
PubChem CID132552752
Molecular FormulaC23H19F2NS
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene
SMILESCCCCc1ccc(-c2ccc(-c3ccc(N=C=S)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C23H19F2NS/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-20(21(24)13-18)19-10-12-23(26-15-27)22(25)14-19/h5-14H,2-4H2,1H3
InChIKeyJUSAHTPLVPLOCR-UHFFFAOYSA-N
XLogP7.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 57.38
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

2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 171752265
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene
CID 118873732
1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene
CID 170532827
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene
CID 154936495
1-(4-butylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 161123973
1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene
CID 126611194
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]aniline
CID 142281352
5-[4-[4-(4-butylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]benzene
CID 144696214
2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene
CID 174352535
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
1,4-bis(4-butylphenyl)-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-pentylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 167612803

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene?
The IUPAC name of 4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene (CID 132552752) is 4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene.
What is the SMILES notation for 4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene?
The canonical SMILES for 4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene is CCCCc1ccc(-c2ccc(-c3ccc(N=C=S)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene?
The InChIKey is JUSAHTPLVPLOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NS/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-20(21(24)13-18)19-10-12-23(26-15-27)22(25)14-19/h5-14H,2-4H2,1H3.
What are the key properties of 4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene?
4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene has a molecular weight of 379.48 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene is sourced from PubChem (CID 132552752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).