2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene

C28H46F2O — CID 19103732

IUPAC2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
SMILESCCCCCCCCOc1ccc(C2CCC(CCCCCCCC)CC2)c(F)c1F
InChIInChI=1S/C28H46F2O/c1-3-5-7-9-11-13-15-23-16-18-24(19-17-23)25-20-21-26(28(30)27(25)29)31-22-14-12-10-8-6-4-2/h20-21,23-24H,3-19,22H2,1-2H3
InChIKeyJTEUZLYQNXGBAS-UHFFFAOYSA-N
MW436.67 g/mol
LogP9.73
Rot. Bonds16

About 2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene

2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene (PubChem CID 19103732) has the molecular formula C28H46F2O and a molecular weight of 436.67 g/mol. Its IUPAC name is 2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
PubChem CID19103732
Molecular FormulaC28H46F2O
Molecular Weight436.67 g/mol
Exact Mass436.35
IUPAC Name2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
SMILESCCCCCCCCOc1ccc(C2CCC(CCCCCCCC)CC2)c(F)c1F
InChIInChI=1S/C28H46F2O/c1-3-5-7-9-11-13-15-23-16-18-24(19-17-23)25-20-21-26(28(30)27(25)29)31-22-14-12-10-8-6-4-2/h20-21,23-24H,3-19,22H2,1-2H3
InChIKeyJTEUZLYQNXGBAS-UHFFFAOYSA-N
XLogP9.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid
CID 176592292
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium
CID 175093052
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid
CID 176592309
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene?
The IUPAC name of 2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene (CID 19103732) is 2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene?
The canonical SMILES for 2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene is CCCCCCCCOc1ccc(C2CCC(CCCCCCCC)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene?
The InChIKey is JTEUZLYQNXGBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46F2O/c1-3-5-7-9-11-13-15-23-16-18-24(19-17-23)25-20-21-26(28(30)27(25)29)31-22-14-12-10-8-6-4-2/h20-21,23-24H,3-19,22H2,1-2H3.
What are the key properties of 2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene?
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene has a molecular weight of 436.67 g/mol, XLogP of 9.73, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene is sourced from PubChem (CID 19103732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).