2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene

C21H16F3I — CID 10961394

IUPAC2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene
SMILESCCCc1ccc(-c2ccc(-c3ccc(I)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C21H16F3I/c1-2-3-15-8-10-17(21(24)20(15)23)14-6-4-13(5-7-14)16-9-11-19(25)18(22)12-16/h4-12H,2-3H2,1H3
InChIKeyWZPWRGNHWXMGEG-UHFFFAOYSA-N
MW452.26 g/mol
LogP6.99
Rot. Bonds4

About 2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene

2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene (PubChem CID 10961394) has the molecular formula C21H16F3I and a molecular weight of 452.26 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene
PubChem CID10961394
Molecular FormulaC21H16F3I
Molecular Weight452.26 g/mol
Exact Mass452.02
IUPAC Name2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene
SMILESCCCc1ccc(-c2ccc(-c3ccc(I)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C21H16F3I/c1-2-3-15-8-10-17(21(24)20(15)23)14-6-4-13(5-7-14)16-9-11-19(25)18(22)12-16/h4-12H,2-3H2,1H3
InChIKeyWZPWRGNHWXMGEG-UHFFFAOYSA-N
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.26
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(2,3-difluoro-4-propylphenyl)ethyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 58140627
1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 58141688
1-(2,3-difluoro-4-propylphenyl)-4-ethyl-2,3-difluorobenzene
CID 123581052
1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]-difluoromethoxy]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 118603340
1-[4-(2,3-difluoro-4-propylphenyl)phenyl]ethanone
CID 142331657
1-[3,5-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluoro-4-iodobenzene
CID 10983546
1-ethyl-2,3-difluoro-4-[[4-(3-fluoro-4-propylphenyl)phenoxy]methyl]benzene
CID 70961305
1-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331692
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene
CID 118858703
2,3-difluoro-1-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]phenyl]-4-propylbenzene
CID 154607322
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772392

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene (CID 10961394) is 2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene is CCCc1ccc(-c2ccc(-c3ccc(I)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene?
The InChIKey is WZPWRGNHWXMGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3I/c1-2-3-15-8-10-17(21(24)20(15)23)14-6-4-13(5-7-14)16-9-11-19(25)18(22)12-16/h4-12H,2-3H2,1H3.
What are the key properties of 2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene?
2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene has a molecular weight of 452.26 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene is sourced from PubChem (CID 10961394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).