2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene

C29H34F6O2 — CID 173305794

IUPAC2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene
SMILESCCCCC1CCC(C2CCC(c3c(F)ccc(Oc4ccc(OC(F)(F)F)c(F)c4)c3F)CC2)CC1
InChIInChI=1S/C29H34F6O2/c1-2-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)27-23(30)14-16-26(28(27)32)36-22-13-15-25(24(31)17-22)37-29(33,34)35/h13-21H,2-12H2,1H3
InChIKeyADMIZXHDBDXZSN-UHFFFAOYSA-N
MW528.58 g/mol
LogP10.07
Rot. Bonds8

About 2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene

2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene (PubChem CID 173305794) has the molecular formula C29H34F6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene.

Molecular Properties

Compound Name2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene
PubChem CID173305794
Molecular FormulaC29H34F6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Name2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene
SMILESCCCCC1CCC(C2CCC(c3c(F)ccc(Oc4ccc(OC(F)(F)F)c(F)c4)c3F)CC2)CC1
InChIInChI=1S/C29H34F6O2/c1-2-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)27-23(30)14-16-26(28(27)32)36-22-13-15-25(24(31)17-22)37-29(33,34)35/h13-21H,2-12H2,1H3
InChIKeyADMIZXHDBDXZSN-UHFFFAOYSA-N
XLogP10.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene with MolForge

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Related Compounds

1-[4-(difluoromethoxy)-3-fluorophenoxy]-2,4-difluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 173305630
1,3-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-4-[4-(trifluoromethyl)phenoxy]benzene
CID 173305574
2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene
CID 173305887
4-[[4-(4-butylcyclohexyl)phenyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139748632
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
4-[difluoro-[4-[4-(3-propylcyclopentyl)cyclohexyl]cyclohexyl]methoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 58555559
2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 59328448
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344
5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
CID 59330126
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139629446
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene?
The IUPAC name of 2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene (CID 173305794) is 2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene.
What is the SMILES notation for 2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene?
The canonical SMILES for 2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene is CCCCC1CCC(C2CCC(c3c(F)ccc(Oc4ccc(OC(F)(F)F)c(F)c4)c3F)CC2)CC1.
What is the InChIKey of 2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene?
The InChIKey is ADMIZXHDBDXZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6O2/c1-2-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)27-23(30)14-16-26(28(27)32)36-22-13-15-25(24(31)17-22)37-29(33,34)35/h13-21H,2-12H2,1H3.
What are the key properties of 2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene?
2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene has a molecular weight of 528.58 g/mol, XLogP of 10.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylcyclohexyl)cyclohexyl]-1,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenoxy]benzene is sourced from PubChem (CID 173305794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).