1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene

C35H42F4 — CID 67730642

IUPAC1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C35H42F4/c1-3-5-6-7-8-9-11-28-20-21-29(33(37)32(28)36)26-16-18-27(19-17-26)31-23-22-30(34(38)35(31)39)25-14-12-24(10-4-2)13-15-25/h16-25H,3-15H2,1-2H3
InChIKeyXYUPTOFRBIMHBM-UHFFFAOYSA-N
MW538.71 g/mol
LogP11.55
Rot. Bonds12

About 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene

1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene (PubChem CID 67730642) has the molecular formula C35H42F4 and a molecular weight of 538.71 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
PubChem CID67730642
Molecular FormulaC35H42F4
Molecular Weight538.71 g/mol
Exact Mass538.32
IUPAC Name1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C35H42F4/c1-3-5-6-7-8-9-11-28-20-21-29(33(37)32(28)36)26-16-18-27(19-17-26)31-23-22-30(34(38)35(31)39)25-14-12-24(10-4-2)13-15-25/h16-25H,3-15H2,1-2H3
InChIKeyXYUPTOFRBIMHBM-UHFFFAOYSA-N
XLogP11.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 511.55
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-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 143772982
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 143773014
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene
CID 77345564
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 70820686
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
1-[4-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67738107

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene (CID 67730642) is 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene is CCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The InChIKey is XYUPTOFRBIMHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F4/c1-3-5-6-7-8-9-11-28-20-21-29(33(37)32(28)36)26-16-18-27(19-17-26)31-23-22-30(34(38)35(31)39)25-14-12-24(10-4-2)13-15-25/h16-25H,3-15H2,1-2H3.
What are the key properties of 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene has a molecular weight of 538.71 g/mol, XLogP of 11.55, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 67730642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).