2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene

C36H36F6 — CID 154547460

IUPAC2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene
SMILESCCCCCCc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C)cc4)c(C(F)(F)F)c3F)c(F)c2F)cc1
InChIInChI=1S/C36H36F6/c1-3-4-5-6-7-25-12-14-27(15-13-25)17-19-29-21-23-31(35(39)33(29)37)30-22-20-28(32(34(30)38)36(40,41)42)18-16-26-10-8-24(2)9-11-26/h8-15,20-23H,3-7,16-19H2,1-2H3
InChIKeyDLHLRYFUVVGCEG-UHFFFAOYSA-N
MW582.67 g/mol
LogP10.79
Rot. Bonds12

About 2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene

2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene (PubChem CID 154547460) has the molecular formula C36H36F6 and a molecular weight of 582.67 g/mol. Its IUPAC name is 2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene
PubChem CID154547460
Molecular FormulaC36H36F6
Molecular Weight582.67 g/mol
Exact Mass582.27
IUPAC Name2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene
SMILESCCCCCCc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C)cc4)c(C(F)(F)F)c3F)c(F)c2F)cc1
InChIInChI=1S/C36H36F6/c1-3-4-5-6-7-25-12-14-27(15-13-25)17-19-29-21-23-31(35(39)33(29)37)30-22-20-28(32(34(30)38)36(40,41)42)18-16-26-10-8-24(2)9-11-26/h8-15,20-23H,3-7,16-19H2,1-2H3
InChIKeyDLHLRYFUVVGCEG-UHFFFAOYSA-N
XLogP10.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 510.79
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

2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 91519277
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
1-methyl-4-octylbenzene
CID 11052746
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139873693
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
6-(4-butyl-2-fluorophenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139874635
1-butoxy-2,3-difluoro-4-(4-methylphenyl)benzene;1-butoxy-2,3-difluoro-4-(4-propylphenyl)benzene;2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene;2,3-difluoro-1-(4-pentylphenyl)-4-propylbenzene;2,3-difluoro-1-pentyl-4-(4-propylphenyl)benzene;2,3-difluoro-1-propyl-4-(4-propylphenyl)benzene;1-ethoxy-2,3-difluoro-4-(4-pentylphenyl)benzene;1-ethoxy-2,3-difluoro-4-(4-propylphenyl)benzene
CID 158794675
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene?
The IUPAC name of 2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene (CID 154547460) is 2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene?
The canonical SMILES for 2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene is CCCCCCc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C)cc4)c(C(F)(F)F)c3F)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene?
The InChIKey is DLHLRYFUVVGCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F6/c1-3-4-5-6-7-25-12-14-27(15-13-25)17-19-29-21-23-31(35(39)33(29)37)30-22-20-28(32(34(30)38)36(40,41)42)18-16-26-10-8-24(2)9-11-26/h8-15,20-23H,3-7,16-19H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene?
2,3-difluoro-1-[2-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene has a molecular weight of 582.67 g/mol, XLogP of 10.79, 12 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-fluoro-4-[2-(4-methylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-4-[2-(4-hexylphenyl)ethyl]benzene is sourced from PubChem (CID 154547460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).