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

C19H10F2INS — CID 154936495

IUPAC2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene
SMILESFc1cc(-c2ccc(-c3ccc(I)cc3)cc2F)ccc1N=C=S
InChIInChI=1S/C19H10F2INS/c20-17-9-13(12-1-5-15(22)6-2-12)3-7-16(17)14-4-8-19(23-11-24)18(21)10-14/h1-10H
InChIKeyZXODETYOSDOAQL-UHFFFAOYSA-N
MW449.26 g/mol
LogP6.64
Rot. Bonds3

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

2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene (PubChem CID 154936495) has the molecular formula C19H10F2INS and a molecular weight of 449.26 g/mol. Its IUPAC name is 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene
PubChem CID154936495
Molecular FormulaC19H10F2INS
Molecular Weight449.26 g/mol
Exact Mass448.95
IUPAC Name2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene
SMILESFc1cc(-c2ccc(-c3ccc(I)cc3)cc2F)ccc1N=C=S
InChIInChI=1S/C19H10F2INS/c20-17-9-13(12-1-5-15(22)6-2-12)3-7-16(17)14-4-8-19(23-11-24)18(21)10-14/h1-10H
InChIKeyZXODETYOSDOAQL-UHFFFAOYSA-N
XLogP6.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.26
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene
CID 118873732
4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene
CID 132552752
2-fluoro-1-(4-iodophenyl)-4-(4-methylphenyl)benzene
CID 130468833
2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene
CID 154936484
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
4-bromo-2-fluoro-1-isothiocyanatobenzene
CID 2757003
2-fluoro-1-[3-fluoro-4-(4-fluorophenyl)phenyl]-4-iodobenzene
CID 70907482
2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene
CID 178054373
2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)benzene;methane
CID 161341950
1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
CID 165392350
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene?
The IUPAC name of 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene (CID 154936495) is 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene.
What is the SMILES notation for 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene?
The canonical SMILES for 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene is Fc1cc(-c2ccc(-c3ccc(I)cc3)cc2F)ccc1N=C=S.
What is the InChIKey of 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene?
The InChIKey is ZXODETYOSDOAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F2INS/c20-17-9-13(12-1-5-15(22)6-2-12)3-7-16(17)14-4-8-19(23-11-24)18(21)10-14/h1-10H.
What are the key properties of 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene?
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene has a molecular weight of 449.26 g/mol, XLogP of 6.64, 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-iodophenyl)benzene is sourced from PubChem (CID 154936495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).