1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

C32H26F6 — CID 162555869

IUPAC1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
SMILESCCCC(C)c1ccc(-c2ccc(-c3ccc(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C32H26F6/c1-3-4-20(2)21-5-7-22(8-6-21)23-9-11-24(12-10-23)25-13-14-27(29(33)17-25)26-18-30(34)28(31(35)19-26)15-16-32(36,37)38/h5-20H,3-4H2,1-2H3/b16-15+
InChIKeyUNTTUFCNWCMYEM-FOCLMDBBSA-N
MW524.55 g/mol
LogP10.58
Rot. Bonds7

About 1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (PubChem CID 162555869) has the molecular formula C32H26F6 and a molecular weight of 524.55 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
PubChem CID162555869
Molecular FormulaC32H26F6
Molecular Weight524.55 g/mol
Exact Mass524.19
IUPAC Name1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
SMILESCCCC(C)c1ccc(-c2ccc(-c3ccc(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C32H26F6/c1-3-4-20(2)21-5-7-22(8-6-21)23-9-11-24(12-10-23)25-13-14-27(29(33)17-25)26-18-30(34)28(31(35)19-26)15-16-32(36,37)38/h5-20H,3-4H2,1-2H3/b16-15+
InChIKeyUNTTUFCNWCMYEM-FOCLMDBBSA-N
XLogP10.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-difluoro-5-[4-(2-fluoro-4-pentan-2-ylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 162555824
5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247520
2-[(E)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-difluoro-5-(2-fluoro-4-pentan-2-ylphenyl)benzene
CID 162555969
5-(4-ethyl-2-fluorophenyl)-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247138
1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 88999003
1,3-difluoro-5-(4-methylphenyl)-2-(3,3,3-trifluoroprop-1-enyl)benzene;ethane
CID 143726986
5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene
CID 59247573
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 162555866
1,3-difluoro-5-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59246928
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59247083
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine
CID 59247662
5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 59247063

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (CID 162555869) is 1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is CCCC(C)c1ccc(-c2ccc(-c3ccc(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)cc2)cc1.
What is the InChIKey of 1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The InChIKey is UNTTUFCNWCMYEM-FOCLMDBBSA-N. The full InChI is InChI=1S/C32H26F6/c1-3-4-20(2)21-5-7-22(8-6-21)23-9-11-24(12-10-23)25-13-14-27(29(33)17-25)26-18-30(34)28(31(35)19-26)15-16-32(36,37)38/h5-20H,3-4H2,1-2H3/b16-15+.
What are the key properties of 1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene has a molecular weight of 524.55 g/mol, XLogP of 10.58, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is sourced from PubChem (CID 162555869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).