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

C23H16F6 — CID 123280656

IUPAC5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene
SMILESCCCc1ccc(-c2ccc(C(F)=C(F)c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C23H16F6/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(24)10-15)22(28)21(27)16-11-19(25)23(29)20(26)12-16/h4-12H,2-3H2,1H3
InChIKeyRZWPBBWLNDXAPV-UHFFFAOYSA-N
MW406.37 g/mol
LogP7.63
Rot. Bonds5

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

5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene (PubChem CID 123280656) has the molecular formula C23H16F6 and a molecular weight of 406.37 g/mol. Its IUPAC name is 5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene
PubChem CID123280656
Molecular FormulaC23H16F6
Molecular Weight406.37 g/mol
Exact Mass406.12
IUPAC Name5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene
SMILESCCCc1ccc(-c2ccc(C(F)=C(F)c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C23H16F6/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(24)10-15)22(28)21(27)16-11-19(25)23(29)20(26)12-16/h4-12H,2-3H2,1H3
InChIKeyRZWPBBWLNDXAPV-UHFFFAOYSA-N
XLogP7.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.37
LogP ≤ 57.63
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

5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123579060
1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
CID 86196386
1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-propylbenzene
CID 139790762
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
5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 59328936
2-fluoro-1-methyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 59933450
1-bromo-2-fluoro-4-(4-propylphenyl)benzene
CID 19917644
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
5-[4-[4-(4-butylphenyl)phenyl]phenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)phenyl]phenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[4-[4-(4-pentylphenyl)phenyl]phenyl]benzene;1,2,3-trifluoro-5-[4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 157287017
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
2-[1,2-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 123600002

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene (CID 123280656) is 5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene is CCCc1ccc(-c2ccc(C(F)=C(F)c3cc(F)c(F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene?
The InChIKey is RZWPBBWLNDXAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(24)10-15)22(28)21(27)16-11-19(25)23(29)20(26)12-16/h4-12H,2-3H2,1H3.
What are the key properties of 5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene?
5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene has a molecular weight of 406.37 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 123280656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).