1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene

C21H16F3I — CID 122546409

IUPAC1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene
SMILESCCCc1ccc(-c2ccc(-c3cc(F)c(F)c(I)c3)c(F)c2)cc1
InChIInChI=1S/C21H16F3I/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(22)10-15)16-11-19(23)21(24)20(25)12-16/h4-12H,2-3H2,1H3
InChIKeyMLIHFWAXUAIRPT-UHFFFAOYSA-N
MW452.26 g/mol
LogP6.99
Rot. Bonds4

About 1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene

1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene (PubChem CID 122546409) has the molecular formula C21H16F3I and a molecular weight of 452.26 g/mol. Its IUPAC name is 1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene.

Molecular Properties

Compound Name1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene
PubChem CID122546409
Molecular FormulaC21H16F3I
Molecular Weight452.26 g/mol
Exact Mass452.02
IUPAC Name1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene
SMILESCCCc1ccc(-c2ccc(-c3cc(F)c(F)c(I)c3)c(F)c2)cc1
InChIInChI=1S/C21H16F3I/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(22)10-15)16-11-19(23)21(24)20(25)12-16/h4-12H,2-3H2,1H3
InChIKeyMLIHFWAXUAIRPT-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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
2,6-difluoro-4-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]aniline
CID 134427958
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
1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene
CID 90410644
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-pentylphenyl)phenyl]phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159306638
2-fluoro-4-iodo-1-(4-propylphenyl)benzene
CID 150911795
5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123579060
1-[3,5-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluoro-4-iodobenzene
CID 10983546
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
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

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene?
The IUPAC name of 1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene (CID 122546409) is 1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene.
What is the SMILES notation for 1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene?
The canonical SMILES for 1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene is CCCc1ccc(-c2ccc(-c3cc(F)c(F)c(I)c3)c(F)c2)cc1.
What is the InChIKey of 1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene?
The InChIKey is MLIHFWAXUAIRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3I/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(22)10-15)16-11-19(23)21(24)20(25)12-16/h4-12H,2-3H2,1H3.
What are the key properties of 1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene?
1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene 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 1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene is sourced from PubChem (CID 122546409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).