4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene

C29H46F2 — CID 57043862

IUPAC4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene
SMILESCCCCCCCC1CCC(CCC(Cc2ccc(F)c(F)c2)C2CCCCC2)CC1
InChIInChI=1S/C29H46F2/c1-2-3-4-5-7-10-23-13-15-24(16-14-23)17-19-27(26-11-8-6-9-12-26)21-25-18-20-28(30)29(31)22-25/h18,20,22-24,26-27H,2-17,19,21H2,1H3
InChIKeyXXEGVLXJHITGKH-UHFFFAOYSA-N
MW432.68 g/mol
LogP9.65
Rot. Bonds12

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

4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene (PubChem CID 57043862) has the molecular formula C29H46F2 and a molecular weight of 432.68 g/mol. Its IUPAC name is 4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene
PubChem CID57043862
Molecular FormulaC29H46F2
Molecular Weight432.68 g/mol
Exact Mass432.36
IUPAC Name4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene
SMILESCCCCCCCC1CCC(CCC(Cc2ccc(F)c(F)c2)C2CCCCC2)CC1
InChIInChI=1S/C29H46F2/c1-2-3-4-5-7-10-23-13-15-24(16-14-23)17-19-27(26-11-8-6-9-12-26)21-25-18-20-28(30)29(31)22-25/h18,20,22-24,26-27H,2-17,19,21H2,1H3
InChIKeyXXEGVLXJHITGKH-UHFFFAOYSA-N
XLogP9.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.68
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene?
The IUPAC name of 4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene (CID 57043862) is 4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene is CCCCCCCC1CCC(CCC(Cc2ccc(F)c(F)c2)C2CCCCC2)CC1.
What is the InChIKey of 4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene?
The InChIKey is XXEGVLXJHITGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46F2/c1-2-3-4-5-7-10-23-13-15-24(16-14-23)17-19-27(26-11-8-6-9-12-26)21-25-18-20-28(30)29(31)22-25/h18,20,22-24,26-27H,2-17,19,21H2,1H3.
What are the key properties of 4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene?
4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene has a molecular weight of 432.68 g/mol, XLogP of 9.65, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclohexyl-4-(4-heptylcyclohexyl)butyl]-1,2-difluorobenzene is sourced from PubChem (CID 57043862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).