5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene

C31H39F5O — CID 70173191

IUPAC5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESCCCCC1CCC(CCC2CCC(c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C31H39F5O/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)31(35,36)37-27-19-28(32)30(34)29(33)20-27/h15-24H,2-14H2,1H3
InChIKeyWJKSUALXLZLAIJ-UHFFFAOYSA-N
MW522.64 g/mol
LogP10.28
Rot. Bonds10

About 5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene

5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene (PubChem CID 70173191) has the molecular formula C31H39F5O and a molecular weight of 522.64 g/mol. Its IUPAC name is 5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
PubChem CID70173191
Molecular FormulaC31H39F5O
Molecular Weight522.64 g/mol
Exact Mass522.29
IUPAC Name5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESCCCCC1CCC(CCC2CCC(c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C31H39F5O/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)31(35,36)37-27-19-28(32)30(34)29(33)20-27/h15-24H,2-14H2,1H3
InChIKeyWJKSUALXLZLAIJ-UHFFFAOYSA-N
XLogP10.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene with MolForge

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Related Compounds

5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
5-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70177526
4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane
CID 160811694
1-butyl-4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]cycloheptane
CID 118360348
5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene
CID 22883418
4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2,6-dimethylphenol
CID 121323745
5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane
CID 162239496
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601477
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383432
5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 59328444
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene (CID 70173191) is 5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene is CCCCC1CCC(CCC2CCC(c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The InChIKey is WJKSUALXLZLAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F5O/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)31(35,36)37-27-19-28(32)30(34)29(33)20-27/h15-24H,2-14H2,1H3.
What are the key properties of 5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene has a molecular weight of 522.64 g/mol, XLogP of 10.28, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 70173191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).