2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene

C26H27F7O — CID 122472506

IUPAC2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCC1CCC(C2CCC(c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C26H27F7O/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-20(27)24(21(28)11-18)19-12-22(29)25(23(30)13-19)34-26(31,32)33/h10-17H,2-9H2,1H3
InChIKeyWIZMTKWLYSOPMO-UHFFFAOYSA-N
MW488.49 g/mol
LogP8.91
Rot. Bonds4

About 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene

2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene (PubChem CID 122472506) has the molecular formula C26H27F7O and a molecular weight of 488.49 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
PubChem CID122472506
Molecular FormulaC26H27F7O
Molecular Weight488.49 g/mol
Exact Mass488.20
IUPAC Name2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCC1CCC(C2CCC(c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C26H27F7O/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-20(27)24(21(28)11-18)19-12-22(29)25(23(30)13-19)34-26(31,32)33/h10-17H,2-9H2,1H3
InChIKeyWIZMTKWLYSOPMO-UHFFFAOYSA-N
XLogP8.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-difluoro-5-(4-methylcyclohexyl)-2-(trifluoromethoxy)benzene
CID 20591337
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
CID 122469905
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922
5-[4-[4-(4-cyclobutylcyclohexyl)phenyl]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 158470893
2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene;yttrium
CID 59931299
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384447
5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 139710874
4-(4-chlorophenyl)-2-fluoro-1-(3-fluoro-4-methylphenyl)benzene;1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene;2-fluoro-1-(3-fluoro-4-methylphenyl)-4-(4-fluorophenyl)benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene;1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 163543023
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384304
2-but-3-enyl-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869372

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene (CID 122472506) is 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene is CC1CCC(C2CCC(c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The InChIKey is WIZMTKWLYSOPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F7O/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-20(27)24(21(28)11-18)19-12-22(29)25(23(30)13-19)34-26(31,32)33/h10-17H,2-9H2,1H3.
What are the key properties of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene has a molecular weight of 488.49 g/mol, XLogP of 8.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 122472506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).