5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene

C36H30F10O2 — CID 59330126

IUPAC5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
SMILESCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C36H30F10O2/c1-2-3-4-20-5-7-21(8-6-20)22-9-12-26(28(37)15-22)23-10-13-27(29(38)16-23)24-17-31(40)34(32(41)18-24)35(42,43)47-25-11-14-33(30(39)19-25)48-36(44,45)46/h9-21H,2-8H2,1H3
InChIKeyVBNYPKGTJDKFQO-UHFFFAOYSA-N
MW684.61 g/mol
LogP12.21
Rot. Bonds10

About 5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene

5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene (PubChem CID 59330126) has the molecular formula C36H30F10O2 and a molecular weight of 684.61 g/mol. Its IUPAC name is 5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
PubChem CID59330126
Molecular FormulaC36H30F10O2
Molecular Weight684.61 g/mol
Exact Mass684.21
IUPAC Name5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
SMILESCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C36H30F10O2/c1-2-3-4-20-5-7-21(8-6-20)22-9-12-26(28(37)15-22)23-10-13-27(29(38)16-23)24-17-31(40)34(32(41)18-24)35(42,43)47-25-11-14-33(30(39)19-25)48-36(44,45)46/h9-21H,2-8H2,1H3
InChIKeyVBNYPKGTJDKFQO-UHFFFAOYSA-N
XLogP12.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.61
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]benzene
CID 59328560
2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383557
2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene
CID 59329402
2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 59330059
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene
CID 59328176
2-[[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 59329314
2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 59328448
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59330123
4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile
CID 59328707
2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328375
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 59328460
2-[[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 59328902

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene?
The IUPAC name of 5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene (CID 59330126) is 5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene is CCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene?
The InChIKey is VBNYPKGTJDKFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F10O2/c1-2-3-4-20-5-7-21(8-6-20)22-9-12-26(28(37)15-22)23-10-13-27(29(38)16-23)24-17-31(40)34(32(41)18-24)35(42,43)47-25-11-14-33(30(39)19-25)48-36(44,45)46/h9-21H,2-8H2,1H3.
What are the key properties of 5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene?
5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene has a molecular weight of 684.61 g/mol, XLogP of 12.21, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 59330126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).