5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene

C35H36F8O2 — CID 59328691

IUPAC5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
SMILESCCCCOC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C35H36F8O2/c1-2-3-14-44-25-10-8-21(9-11-25)20-4-6-22(7-5-20)23-15-29(37)33(30(38)16-23)35(42,43)45-26-12-13-27(28(36)19-26)24-17-31(39)34(41)32(40)18-24/h12-13,15-22,25H,2-11,14H2,1H3
InChIKeyNTNGXMBJXJCLKB-UHFFFAOYSA-N
MW640.66 g/mol
LogP10.97
Rot. Bonds10

About 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene

5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene (PubChem CID 59328691) has the molecular formula C35H36F8O2 and a molecular weight of 640.66 g/mol. Its IUPAC name is 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
PubChem CID59328691
Molecular FormulaC35H36F8O2
Molecular Weight640.66 g/mol
Exact Mass640.26
IUPAC Name5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
SMILESCCCCOC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C35H36F8O2/c1-2-3-14-44-25-10-8-21(9-11-25)20-4-6-22(7-5-20)23-15-29(37)33(30(38)16-23)35(42,43)45-26-12-13-27(28(36)19-26)24-17-31(39)34(41)32(40)18-24/h12-13,15-22,25H,2-11,14H2,1H3
InChIKeyNTNGXMBJXJCLKB-UHFFFAOYSA-N
XLogP10.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.66
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 59329654
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59328288
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-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene
CID 59328690
2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
CID 59330178
2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 59328390
5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59328200
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethoxycyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59329733
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 59328460
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59327907
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
5-(4-butoxycyclohexyl)-2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59328095

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?
The IUPAC name of 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene (CID 59328691) is 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene is CCCCOC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?
The InChIKey is NTNGXMBJXJCLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F8O2/c1-2-3-14-44-25-10-8-21(9-11-25)20-4-6-22(7-5-20)23-15-29(37)33(30(38)16-23)35(42,43)45-26-12-13-27(28(36)19-26)24-17-31(39)34(41)32(40)18-24/h12-13,15-22,25H,2-11,14H2,1H3.
What are the key properties of 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene?
5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene has a molecular weight of 640.66 g/mol, XLogP of 10.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 59328691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).