4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene

C28H44F2 — CID 144971677

IUPAC4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
SMILESCCC(C)CCC(C)CCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C28H44F2/c1-4-20(2)5-6-21(3)7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-18-27(29)28(30)19-26/h17-25H,4-16H2,1-3H3
InChIKeyVZXWSBUPSRCDIH-UHFFFAOYSA-N
MW418.66 g/mol
LogP9.29
Rot. Bonds9

About 4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene

4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene (PubChem CID 144971677) has the molecular formula C28H44F2 and a molecular weight of 418.66 g/mol. Its IUPAC name is 4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
PubChem CID144971677
Molecular FormulaC28H44F2
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
SMILESCCC(C)CCC(C)CCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C28H44F2/c1-4-20(2)5-6-21(3)7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-18-27(29)28(30)19-26/h17-25H,4-16H2,1-3H3
InChIKeyVZXWSBUPSRCDIH-UHFFFAOYSA-N
XLogP9.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 22373797
2-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]ethyl-ethylsilane
CID 137327778
1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 19702520
2-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]ethyl-trimethylsilane
CID 20683498
2-(3,4-difluorophenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;molecular hydrogen
CID 159397311
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane
CID 130256431
1,2-difluoro-4-[4-[(4-propylcyclohexyl)methyl]cyclohexyl]benzene
CID 20657061
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
The IUPAC name of 4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene (CID 144971677) is 4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene is CCC(C)CCC(C)CCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
The InChIKey is VZXWSBUPSRCDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F2/c1-4-20(2)5-6-21(3)7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-18-27(29)28(30)19-26/h17-25H,4-16H2,1-3H3.
What are the key properties of 4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene?
4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene has a molecular weight of 418.66 g/mol, XLogP of 9.29, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene is sourced from PubChem (CID 144971677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).