5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene

C32H39F7O — CID 139710874

IUPAC5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
SMILESCCCCC1CCC(C(C)CC2CCC(c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C32H39F7O/c1-3-4-5-20-6-10-22(11-7-20)19(2)14-21-8-12-23(13-9-21)24-15-26(33)30(27(34)16-24)25-17-28(35)31(29(36)18-25)40-32(37,38)39/h15-23H,3-14H2,1-2H3
InChIKeyJHVNEHVFZSLNBK-UHFFFAOYSA-N
MW572.65 g/mol
LogP11.11
Rot. Bonds9

About 5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene

5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene (PubChem CID 139710874) has the molecular formula C32H39F7O and a molecular weight of 572.65 g/mol. Its IUPAC name is 5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
PubChem CID139710874
Molecular FormulaC32H39F7O
Molecular Weight572.65 g/mol
Exact Mass572.29
IUPAC Name5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
SMILESCCCCC1CCC(C(C)CC2CCC(c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C32H39F7O/c1-3-4-5-20-6-10-22(11-7-20)19(2)14-21-8-12-23(13-9-21)24-15-26(33)30(27(34)16-24)25-17-28(35)31(29(36)18-25)40-32(37,38)39/h15-23H,3-14H2,1-2H3
InChIKeyJHVNEHVFZSLNBK-UHFFFAOYSA-N
XLogP11.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922
5-[4-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 139710793
5-[4-[2-(4-ethylcyclohexyl)propyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 139710881
1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene
CID 139710938
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
CID 122469905
1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
CID 175686006
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 122472506
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 18344446
1,2-difluoro-4-[4-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]phenyl]benzene
CID 139710818
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837586

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene?
The IUPAC name of 5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene (CID 139710874) is 5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene is CCCCC1CCC(C(C)CC2CCC(c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene?
The InChIKey is JHVNEHVFZSLNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F7O/c1-3-4-5-20-6-10-22(11-7-20)19(2)14-21-8-12-23(13-9-21)24-15-26(33)30(27(34)16-24)25-17-28(35)31(29(36)18-25)40-32(37,38)39/h15-23H,3-14H2,1-2H3.
What are the key properties of 5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene?
5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene has a molecular weight of 572.65 g/mol, XLogP of 11.11, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene is sourced from PubChem (CID 139710874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).