1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene

C21H16F3I — CID 10994061

IUPAC1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene
SMILESCCCc1c(F)cc(-c2ccc(-c3ccc(I)cc3)c(F)c2)cc1F
InChIInChI=1S/C21H16F3I/c1-2-3-18-20(23)11-15(12-21(18)24)14-6-9-17(19(22)10-14)13-4-7-16(25)8-5-13/h4-12H,2-3H2,1H3
InChIKeyWOXGLIXJSMZGBQ-UHFFFAOYSA-N
MW452.26 g/mol
LogP6.99
Rot. Bonds4

About 1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene

1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene (PubChem CID 10994061) has the molecular formula C21H16F3I and a molecular weight of 452.26 g/mol. Its IUPAC name is 1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene.

Molecular Properties

Compound Name1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene
PubChem CID10994061
Molecular FormulaC21H16F3I
Molecular Weight452.26 g/mol
Exact Mass452.02
IUPAC Name1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene
SMILESCCCc1c(F)cc(-c2ccc(-c3ccc(I)cc3)c(F)c2)cc1F
InChIInChI=1S/C21H16F3I/c1-2-3-18-20(23)11-15(12-21(18)24)14-6-9-17(19(22)10-14)13-4-7-16(25)8-5-13/h4-12H,2-3H2,1H3
InChIKeyWOXGLIXJSMZGBQ-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

2-fluoro-4-iodo-1-(4-propylphenyl)benzene
CID 150911795
2-fluoro-1-(4-iodophenyl)-4-(4-methylphenyl)benzene
CID 130468833
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene
CID 122546409
2-fluoro-1-[3-fluoro-4-(4-fluorophenyl)phenyl]-4-iodobenzene
CID 70907482
1-(4-butylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 161123973
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 118136047
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729
ethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 144658313
2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene
CID 10961394
2,6-difluoro-4-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]aniline
CID 134427958
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 1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene?
The IUPAC name of 1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene (CID 10994061) is 1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene.
What is the SMILES notation for 1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene?
The canonical SMILES for 1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene is CCCc1c(F)cc(-c2ccc(-c3ccc(I)cc3)c(F)c2)cc1F.
What is the InChIKey of 1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene?
The InChIKey is WOXGLIXJSMZGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3I/c1-2-3-18-20(23)11-15(12-21(18)24)14-6-9-17(19(22)10-14)13-4-7-16(25)8-5-13/h4-12H,2-3H2,1H3.
What are the key properties of 1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene?
1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-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 1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene is sourced from PubChem (CID 10994061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).