5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene

C29H20F6 — CID 123579060

IUPAC5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
SMILESCCCc1ccc(-c2ccc(C(F)=C(F)c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C29H20F6/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)27(33)28(34)21-12-13-23(24(30)14-21)22-15-25(31)29(35)26(32)16-22/h4-16H,2-3H2,1H3
InChIKeyCVSPQMOICCUXPT-UHFFFAOYSA-N
MW482.47 g/mol
LogP9.29
Rot. Bonds6

About 5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene

5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 123579060) has the molecular formula C29H20F6 and a molecular weight of 482.47 g/mol. Its IUPAC name is 5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
PubChem CID123579060
Molecular FormulaC29H20F6
Molecular Weight482.47 g/mol
Exact Mass482.15
IUPAC Name5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
SMILESCCCc1ccc(-c2ccc(C(F)=C(F)c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C29H20F6/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)27(33)28(34)21-12-13-23(24(30)14-21)22-15-25(31)29(35)26(32)16-22/h4-16H,2-3H2,1H3
InChIKeyCVSPQMOICCUXPT-UHFFFAOYSA-N
XLogP9.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.47
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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-[1,2-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 123600002
5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene
CID 123280656
2-[1,2-difluoro-2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]ethenyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 123963675
1,2-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-3-iodobenzene
CID 122546409
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
2,6-difluoro-4-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]aniline
CID 134427958
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
1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
CID 86196386
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 123579060) is 5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is CCCc1ccc(-c2ccc(C(F)=C(F)c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.
What is the InChIKey of 5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The InChIKey is CVSPQMOICCUXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)27(33)28(34)21-12-13-23(24(30)14-21)22-15-25(31)29(35)26(32)16-22/h4-16H,2-3H2,1H3.
What are the key properties of 5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 482.47 g/mol, XLogP of 9.29, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 123579060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).