2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene

C37H36F6 — CID 118859045

IUPAC2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C37H36F6/c1-2-3-4-5-23-6-10-25(11-7-23)26-13-15-27(16-14-26)31-19-17-28(35(41)36(31)42)12-8-24-9-18-30(32(38)20-24)29-21-33(39)37(43)34(40)22-29/h9,13-23,25H,2-8,10-12H2,1H3
InChIKeyUHEZXHIICXGGDH-UHFFFAOYSA-N
MW594.68 g/mol
LogP11.49
Rot. Bonds10

About 2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene

2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 118859045) has the molecular formula C37H36F6 and a molecular weight of 594.68 g/mol. Its IUPAC name is 2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene
PubChem CID118859045
Molecular FormulaC37H36F6
Molecular Weight594.68 g/mol
Exact Mass594.27
IUPAC Name2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C37H36F6/c1-2-3-4-5-23-6-10-25(11-7-23)26-13-15-27(16-14-26)31-19-17-28(35(41)36(31)42)12-8-24-9-18-30(32(38)20-24)29-21-33(39)37(43)34(40)22-29/h9,13-23,25H,2-8,10-12H2,1H3
InChIKeyUHEZXHIICXGGDH-UHFFFAOYSA-N
XLogP11.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858786
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858890
2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118858776
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene
CID 77345418
4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(4-propylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene;2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(4-propylphenyl)benzene;molecular hydrogen
CID 158616323
1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene
CID 154607279
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 67901195

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene (CID 118859045) is 2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene is CCCCCC1CCC(c2ccc(-c3ccc(CCc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3F)cc2)CC1.
What is the InChIKey of 2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The InChIKey is UHEZXHIICXGGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F6/c1-2-3-4-5-23-6-10-25(11-7-23)26-13-15-27(16-14-26)31-19-17-28(35(41)36(31)42)12-8-24-9-18-30(32(38)20-24)29-21-33(39)37(43)34(40)22-29/h9,13-23,25H,2-8,10-12H2,1H3.
What are the key properties of 2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 594.68 g/mol, XLogP of 11.49, 10 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-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 118859045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).