5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene

C25H20F6O — CID 123221447

IUPAC5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene
SMILESCCC(F)=C(F)c1ccc(-c2ccc(CCc3cc(F)c(OCF)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C25H20F6O/c1-2-20(27)24(31)18-8-5-16(6-9-18)19-10-7-17(21(28)13-19)4-3-15-11-22(29)25(32-14-26)23(30)12-15/h5-13H,2-4,14H2,1H3
InChIKeyLQRDXXCCPFOQGQ-UHFFFAOYSA-N
MW450.42 g/mol
LogP7.88
Rot. Bonds8

About 5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene

5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene (PubChem CID 123221447) has the molecular formula C25H20F6O and a molecular weight of 450.42 g/mol. Its IUPAC name is 5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene.

Molecular Properties

Compound Name5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene
PubChem CID123221447
Molecular FormulaC25H20F6O
Molecular Weight450.42 g/mol
Exact Mass450.14
IUPAC Name5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene
SMILESCCC(F)=C(F)c1ccc(-c2ccc(CCc3cc(F)c(OCF)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C25H20F6O/c1-2-20(27)24(31)18-8-5-16(6-9-18)19-10-7-17(21(28)13-19)4-3-15-11-22(29)25(32-14-26)23(30)12-15/h5-13H,2-4,14H2,1H3
InChIKeyLQRDXXCCPFOQGQ-UHFFFAOYSA-N
XLogP7.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[2-[4-[4-[4-(3-ethenoxy-1,2-difluoroprop-1-enyl)phenyl]phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123558810
5-[2-[4-(1,2-difluoropent-1-enyl)phenyl]ethyl]-2-ethyl-1,3-difluorobenzene
CID 54166498
2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene
CID 139758572
4-[(Z)-1,2-difluorohex-1-enyl]-2-fluoro-1-[2-(4-propylphenyl)ethyl]benzene
CID 70028319
3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]benzoyl fluoride
CID 118604572
2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 123708542
5-[2-[4-(2-ethoxy-1,2-difluoroethenyl)phenyl]ethyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
CID 123649700
2-fluoro-4-(4-heptylphenyl)-1-[2-(4-propylphenyl)ethyl]benzene
CID 19906984
2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]phenyl]-5-pentylpyridine
CID 58383763
5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123528854
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene
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2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene
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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene?
The IUPAC name of 5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene (CID 123221447) is 5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene.
What is the SMILES notation for 5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene?
The canonical SMILES for 5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene is CCC(F)=C(F)c1ccc(-c2ccc(CCc3cc(F)c(OCF)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene?
The InChIKey is LQRDXXCCPFOQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6O/c1-2-20(27)24(31)18-8-5-16(6-9-18)19-10-7-17(21(28)13-19)4-3-15-11-22(29)25(32-14-26)23(30)12-15/h5-13H,2-4,14H2,1H3.
What are the key properties of 5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene?
5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene has a molecular weight of 450.42 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(1,2-difluorobut-1-enyl)phenyl]-2-fluorophenyl]ethyl]-1,3-difluoro-2-(fluoromethoxy)benzene is sourced from PubChem (CID 123221447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).