4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene

C28H42F2 — CID 70499563

IUPAC4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
SMILESCCCCC1CCC(C2CCC(C3CCC(c4ccc(F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C28H42F2/c1-2-3-4-20-5-7-21(8-6-20)22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-18-27(29)28(30)19-26/h17-25H,2-16H2,1H3
InChIKeyAFJRGRULDOWAGH-UHFFFAOYSA-N
MW416.64 g/mol
LogP9.04
Rot. Bonds6

About 4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene

4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene (PubChem CID 70499563) has the molecular formula C28H42F2 and a molecular weight of 416.64 g/mol. Its IUPAC name is 4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
PubChem CID70499563
Molecular FormulaC28H42F2
Molecular Weight416.64 g/mol
Exact Mass416.33
IUPAC Name4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
SMILESCCCCC1CCC(C2CCC(C3CCC(c4ccc(F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C28H42F2/c1-2-3-4-20-5-7-21(8-6-20)22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-18-27(29)28(30)19-26/h17-25H,2-16H2,1H3
InChIKeyAFJRGRULDOWAGH-UHFFFAOYSA-N
XLogP9.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
4-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-1,2-difluorobenzene
CID 139724444
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-fluoro-N-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]aniline
CID 145234992
1,2-difluoro-4-[4-[(4-propylcyclohexyl)methyl]cyclohexyl]benzene
CID 20657061
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
2-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]ethyl-ethylsilane
CID 137327778
1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 139763400
1-fluoro-2-(trifluoromethyl)-4-[4-(4-undecylcyclohexyl)cyclohexyl]benzene
CID 139763396

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
The IUPAC name of 4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene (CID 70499563) is 4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene is CCCCC1CCC(C2CCC(C3CCC(c4ccc(F)c(F)c4)CC3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
The InChIKey is AFJRGRULDOWAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F2/c1-2-3-4-20-5-7-21(8-6-20)22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-18-27(29)28(30)19-26/h17-25H,2-16H2,1H3.
What are the key properties of 4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene has a molecular weight of 416.64 g/mol, XLogP of 9.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene is sourced from PubChem (CID 70499563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).