5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene

C38H36F10O — CID 123982699

IUPAC5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene
SMILESCC=CCCC(F)=C(F)c1ccc(-c2cc(F)c(C3CCC(C4CCC(C(F)(F)Oc5cc(F)c(F)c(F)c5)CC4)CC3)c(F)c2)c(F)c1
InChIInChI=1S/C38H36F10O/c1-2-3-4-5-29(39)36(45)24-12-15-28(30(40)16-24)25-17-31(41)35(32(42)18-25)23-8-6-21(7-9-23)22-10-13-26(14-11-22)38(47,48)49-27-19-33(43)37(46)34(44)20-27/h2-3,12,15-23,26H,4-11,13-14H2,1H3
InChIKeyJIMZAONSJPVWDB-UHFFFAOYSA-N
MW698.69 g/mol
LogP12.90
Rot. Bonds10

About 5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene

5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene (PubChem CID 123982699) has the molecular formula C38H36F10O and a molecular weight of 698.69 g/mol. Its IUPAC name is 5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene
PubChem CID123982699
Molecular FormulaC38H36F10O
Molecular Weight698.69 g/mol
Exact Mass698.26
IUPAC Name5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene
SMILESCC=CCCC(F)=C(F)c1ccc(-c2cc(F)c(C3CCC(C4CCC(C(F)(F)Oc5cc(F)c(F)c(F)c5)CC4)CC3)c(F)c2)c(F)c1
InChIInChI=1S/C38H36F10O/c1-2-3-4-5-29(39)36(45)24-12-15-28(30(40)16-24)25-17-31(41)35(32(42)18-25)23-8-6-21(7-9-23)22-10-13-26(14-11-22)38(47,48)49-27-19-33(43)37(46)34(44)20-27/h2-3,12,15-23,26H,4-11,13-14H2,1H3
InChIKeyJIMZAONSJPVWDB-UHFFFAOYSA-N
XLogP12.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.69
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene with MolForge

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Related Compounds

5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 144696221
5-[4-[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59328200
4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane
CID 142146438
5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123182329
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 135223857
4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 122502215
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 144714464
1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene
CID 123422903
2-but-3-enyl-5-[[4-[4-(1,2-difluorohept-1-enyl)phenyl]cyclohexyl]-difluoromethoxy]-1,3-difluorobenzene
CID 123838259
4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene
CID 123290096
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 134437843

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene?
The IUPAC name of 5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene (CID 123982699) is 5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene is CC=CCCC(F)=C(F)c1ccc(-c2cc(F)c(C3CCC(C4CCC(C(F)(F)Oc5cc(F)c(F)c(F)c5)CC4)CC3)c(F)c2)c(F)c1.
What is the InChIKey of 5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene?
The InChIKey is JIMZAONSJPVWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F10O/c1-2-3-4-5-29(39)36(45)24-12-15-28(30(40)16-24)25-17-31(41)35(32(42)18-25)23-8-6-21(7-9-23)22-10-13-26(14-11-22)38(47,48)49-27-19-33(43)37(46)34(44)20-27/h2-3,12,15-23,26H,4-11,13-14H2,1H3.
What are the key properties of 5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene?
5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene has a molecular weight of 698.69 g/mol, XLogP of 12.90, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene is sourced from PubChem (CID 123982699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).