2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene

C34H50F2 — CID 67895821

IUPAC2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
SMILESCCCCCCCc1ccc(-c2ccc(CCC3CCC(CCCCCCC)CC3)c(F)c2F)cc1
InChIInChI=1S/C34H50F2/c1-3-5-7-9-11-13-27-15-17-29(18-16-27)21-24-31-25-26-32(34(36)33(31)35)30-22-19-28(20-23-30)14-12-10-8-6-4-2/h19-20,22-23,25-27,29H,3-18,21,24H2,1-2H3
InChIKeySGAWRSXOPYNUMS-UHFFFAOYSA-N
MW496.77 g/mol
LogP11.24
Rot. Bonds16

About 2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene

2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene (PubChem CID 67895821) has the molecular formula C34H50F2 and a molecular weight of 496.77 g/mol. Its IUPAC name is 2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
PubChem CID67895821
Molecular FormulaC34H50F2
Molecular Weight496.77 g/mol
Exact Mass496.39
IUPAC Name2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
SMILESCCCCCCCc1ccc(-c2ccc(CCC3CCC(CCCCCCC)CC3)c(F)c2F)cc1
InChIInChI=1S/C34H50F2/c1-3-5-7-9-11-13-27-15-17-29(18-16-27)21-24-31-25-26-32(34(36)33(31)35)30-22-19-28(20-23-30)14-12-10-8-6-4-2/h19-20,22-23,25-27,29H,3-18,21,24H2,1-2H3
InChIKeySGAWRSXOPYNUMS-UHFFFAOYSA-N
XLogP11.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 511.24
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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Related Compounds

1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 154607339
1-(4-ethylphenyl)-2,3-difluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 67895695
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
CID 90049299
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 139778778
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
CID 139779130
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
1-[4-(5-cyclohexylpentoxy)phenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 121459288
1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 121459298

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene?
The IUPAC name of 2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene (CID 67895821) is 2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene?
The canonical SMILES for 2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene is CCCCCCCc1ccc(-c2ccc(CCC3CCC(CCCCCCC)CC3)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene?
The InChIKey is SGAWRSXOPYNUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50F2/c1-3-5-7-9-11-13-27-15-17-29(18-16-27)21-24-31-25-26-32(34(36)33(31)35)30-22-19-28(20-23-30)14-12-10-8-6-4-2/h19-20,22-23,25-27,29H,3-18,21,24H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene?
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene has a molecular weight of 496.77 g/mol, XLogP of 11.24, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene is sourced from PubChem (CID 67895821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).