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

C20H13F2NS — CID 118873732

IUPAC2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(-c3ccc(N=C=S)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C20H13F2NS/c1-13-2-4-14(5-3-13)15-6-8-17(18(21)10-15)16-7-9-20(23-12-24)19(22)11-16/h2-11H,1H3
InChIKeyZSQJXBZWCCUPMS-UHFFFAOYSA-N
MW337.39 g/mol
LogP6.34
Rot. Bonds3

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

2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene (PubChem CID 118873732) has the molecular formula C20H13F2NS and a molecular weight of 337.39 g/mol. Its IUPAC name is 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene
PubChem CID118873732
Molecular FormulaC20H13F2NS
Molecular Weight337.39 g/mol
Exact Mass337.07
IUPAC Name2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(-c3ccc(N=C=S)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C20H13F2NS/c1-13-2-4-14(5-3-13)15-6-8-17(18(21)10-15)16-7-9-20(23-12-24)19(22)11-16/h2-11H,1H3
InChIKeyZSQJXBZWCCUPMS-UHFFFAOYSA-N
XLogP6.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.39
LogP ≤ 56.34
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene?
The IUPAC name of 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene (CID 118873732) is 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene.
What is the SMILES notation for 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene?
The canonical SMILES for 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene is Cc1ccc(-c2ccc(-c3ccc(N=C=S)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene?
The InChIKey is ZSQJXBZWCCUPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2NS/c1-13-2-4-14(5-3-13)15-6-8-17(18(21)10-15)16-7-9-20(23-12-24)19(22)11-16/h2-11H,1H3.
What are the key properties of 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene?
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene has a molecular weight of 337.39 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene is sourced from PubChem (CID 118873732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).