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

C37H39F9O2 — CID 59329068

IUPAC2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2cc(F)c(C(F)(F)OC3CCC(C4CCC(c5cc(F)c(OC(F)(F)F)c(F)c5)CC4)CC3)c(F)c2)cc1
InChIInChI=1S/C37H39F9O2/c1-2-3-4-5-22-6-8-25(9-7-22)27-18-30(38)34(31(39)19-27)36(42,43)47-29-16-14-24(15-17-29)23-10-12-26(13-11-23)28-20-32(40)35(33(41)21-28)48-37(44,45)46/h6-9,18-21,23-24,26,29H,2-5,10-17H2,1H3
InChIKeyQCGGSSOPKZEDIG-UHFFFAOYSA-N
MW686.70 g/mol
LogP12.14
Rot. Bonds11

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

2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene (PubChem CID 59329068) has the molecular formula C37H39F9O2 and a molecular weight of 686.70 g/mol. Its IUPAC name is 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
PubChem CID59329068
Molecular FormulaC37H39F9O2
Molecular Weight686.70 g/mol
Exact Mass686.28
IUPAC Name2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2cc(F)c(C(F)(F)OC3CCC(C4CCC(c5cc(F)c(OC(F)(F)F)c(F)c5)CC4)CC3)c(F)c2)cc1
InChIInChI=1S/C37H39F9O2/c1-2-3-4-5-22-6-8-25(9-7-22)27-18-30(38)34(31(39)19-27)36(42,43)47-29-16-14-24(15-17-29)23-10-12-26(13-11-23)28-20-32(40)35(33(41)21-28)48-37(44,45)46/h6-9,18-21,23-24,26,29H,2-5,10-17H2,1H3
InChIKeyQCGGSSOPKZEDIG-UHFFFAOYSA-N
XLogP12.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.70
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene
CID 59328306
5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 59329327
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922
1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
CID 175686006
2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59330050
2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene
CID 89285776
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385097
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 122472506
5-[4-[4-(4-cyclobutylcyclohexyl)phenyl]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 158470893
2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene
CID 158917041
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
CID 122469905
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 89280301

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?
The IUPAC name of 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene (CID 59329068) is 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene.
What is the SMILES notation for 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?
The canonical SMILES for 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2cc(F)c(C(F)(F)OC3CCC(C4CCC(c5cc(F)c(OC(F)(F)F)c(F)c5)CC4)CC3)c(F)c2)cc1.
What is the InChIKey of 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?
The InChIKey is QCGGSSOPKZEDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F9O2/c1-2-3-4-5-22-6-8-25(9-7-22)27-18-30(38)34(31(39)19-27)36(42,43)47-29-16-14-24(15-17-29)23-10-12-26(13-11-23)28-20-32(40)35(33(41)21-28)48-37(44,45)46/h6-9,18-21,23-24,26,29H,2-5,10-17H2,1H3.
What are the key properties of 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?
2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene has a molecular weight of 686.70 g/mol, XLogP of 12.14, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene is sourced from PubChem (CID 59329068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).