1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene

C37H44F4 — CID 143773014

IUPAC1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(C)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C37H44F4/c1-3-4-5-6-7-30-20-21-31(35(39)34(30)38)28-16-18-29(19-17-28)33-23-22-32(36(40)37(33)41)27-14-12-26(13-15-27)25-10-8-24(2)9-11-25/h16-27H,3-15H2,1-2H3
InChIKeyPNDLPMSFVGGVIS-UHFFFAOYSA-N
MW564.75 g/mol
LogP11.80
Rot. Bonds9

About 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene

1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene (PubChem CID 143773014) has the molecular formula C37H44F4 and a molecular weight of 564.75 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
PubChem CID143773014
Molecular FormulaC37H44F4
Molecular Weight564.75 g/mol
Exact Mass564.34
IUPAC Name1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(C)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C37H44F4/c1-3-4-5-6-7-30-20-21-31(35(39)34(30)38)28-16-18-29(19-17-28)33-23-22-32(36(40)37(33)41)27-14-12-26(13-15-27)25-10-8-24(2)9-11-25/h16-27H,3-15H2,1-2H3
InChIKeyPNDLPMSFVGGVIS-UHFFFAOYSA-N
XLogP11.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 511.80
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-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 143772982
1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 70820686
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octylbenzene
CID 143772763
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene
CID 77345564
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474
1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 67738341
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67737890
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70866970
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734005

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene (CID 143773014) is 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene is CCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(C)CC5)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The InChIKey is PNDLPMSFVGGVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F4/c1-3-4-5-6-7-30-20-21-31(35(39)34(30)38)28-16-18-29(19-17-28)33-23-22-32(36(40)37(33)41)27-14-12-26(13-15-27)25-10-8-24(2)9-11-25/h16-27H,3-15H2,1-2H3.
What are the key properties of 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene has a molecular weight of 564.75 g/mol, XLogP of 11.80, 9 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-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 143773014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).