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

C28H22F8 — CID 162555866

IUPAC2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
SMILESCC1CCC(c2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C28H22F8/c1-15-2-4-16(5-3-15)17-6-7-20(22(29)10-17)18-11-25(32)27(26(33)12-18)19-13-23(30)21(24(31)14-19)8-9-28(34,35)36/h6-16H,2-5H2,1H3/b9-8+
InChIKeyWPTRLKXKTXDWKK-CMDGGOBGSA-N
MW510.47 g/mol
LogP9.59
Rot. Bonds4

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

2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene (PubChem CID 162555866) has the molecular formula C28H22F8 and a molecular weight of 510.47 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
PubChem CID162555866
Molecular FormulaC28H22F8
Molecular Weight510.47 g/mol
Exact Mass510.16
IUPAC Name2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
SMILESCC1CCC(c2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C28H22F8/c1-15-2-4-16(5-3-15)17-6-7-20(22(29)10-17)18-11-25(32)27(26(33)12-18)19-13-23(30)21(24(31)14-19)8-9-28(34,35)36/h6-16H,2-5H2,1H3/b9-8+
InChIKeyWPTRLKXKTXDWKK-CMDGGOBGSA-N
XLogP9.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-difluoro-5-[(E)-2-[4-(4-methylcyclohexyl)phenyl]ethenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 88998938
2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]aniline
CID 142540997
1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247002
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine
CID 157498664
2-chloro-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;molecular hydrogen
CID 157087004
1,2-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;methane;molecular hydrogen
CID 159316188
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate
CID 162555888
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
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
1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293858
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;ethane
CID 145464155
2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylphenyl)phenyl]benzene;methane;molecular hydrogen
CID 161261914

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene?
The IUPAC name of 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) is 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene is CC1CCC(c2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene?
The InChIKey is WPTRLKXKTXDWKK-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H22F8/c1-15-2-4-16(5-3-15)17-6-7-20(22(29)10-17)18-11-25(32)27(26(33)12-18)19-13-23(30)21(24(31)14-19)8-9-28(34,35)36/h6-16H,2-5H2,1H3/b9-8+.
What are the key properties of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene?
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene has a molecular weight of 510.47 g/mol, XLogP of 9.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 162555866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).