2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene

C25H24F8O — CID 90179691

IUPAC2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene
SMILESCCCC1CCC(/C=C/c2ccc(-c3cc(F)c(C(F)(F)OC(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C25H24F8O/c1-2-3-15-4-6-16(7-5-15)8-9-17-10-11-19(20(26)12-17)18-13-21(27)23(22(28)14-18)24(29,30)34-25(31,32)33/h8-16H,2-7H2,1H3/b9-8+
InChIKeySYPAAVWRTJDBDS-CMDGGOBGSA-N
MW492.45 g/mol
LogP8.98
Rot. Bonds7

About 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene

2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene (PubChem CID 90179691) has the molecular formula C25H24F8O and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene.

Molecular Properties

Compound Name2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene
PubChem CID90179691
Molecular FormulaC25H24F8O
Molecular Weight492.45 g/mol
Exact Mass492.17
IUPAC Name2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene
SMILESCCCC1CCC(/C=C/c2ccc(-c3cc(F)c(C(F)(F)OC(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C25H24F8O/c1-2-3-15-4-6-16(7-5-15)8-9-17-10-11-19(20(26)12-17)18-13-21(27)23(22(28)14-18)24(29,30)34-25(31,32)33/h8-16H,2-7H2,1H3/b9-8+
InChIKeySYPAAVWRTJDBDS-CMDGGOBGSA-N
XLogP8.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90179493
5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90180125
1,2-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]benzene
CID 54320850
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 147843126
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane
CID 144714440
2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane
CID 90179603
5-[4-[4-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 18344457
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59328288
2-fluoro-4-propyl-1-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]phenyl]benzene
CID 67943668
2-(2,2-difluoroethenoxy)-5-[difluoro-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]phenyl]methoxy]-1,3-difluorobenzene
CID 123658176
5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 21353276
1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293858

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene?
The IUPAC name of 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene (CID 90179691) is 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene.
What is the SMILES notation for 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene?
The canonical SMILES for 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene is CCCC1CCC(/C=C/c2ccc(-c3cc(F)c(C(F)(F)OC(F)(F)F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene?
The InChIKey is SYPAAVWRTJDBDS-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H24F8O/c1-2-3-15-4-6-16(7-5-15)8-9-17-10-11-19(20(26)12-17)18-13-21(27)23(22(28)14-18)24(29,30)34-25(31,32)33/h8-16H,2-7H2,1H3/b9-8+.
What are the key properties of 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene?
2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene has a molecular weight of 492.45 g/mol, XLogP of 8.98, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene is sourced from PubChem (CID 90179691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).