1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene

C25H23F5 — CID 20663419

IUPAC1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene
SMILESCc1ccc(-c2ccc(-c3c(F)cc(CCCCCCF)cc3F)cc2F)cc1F
InChIInChI=1S/C25H23F5/c1-16-7-8-18(14-21(16)27)20-10-9-19(15-22(20)28)25-23(29)12-17(13-24(25)30)6-4-2-3-5-11-26/h7-10,12-15H,2-6,11H2,1H3
InChIKeyXHIGWGVFXAVOCZ-UHFFFAOYSA-N
MW418.45 g/mol
LogP7.96
Rot. Bonds8

About 1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene

1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene (PubChem CID 20663419) has the molecular formula C25H23F5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene
PubChem CID20663419
Molecular FormulaC25H23F5
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene
SMILESCc1ccc(-c2ccc(-c3c(F)cc(CCCCCCF)cc3F)cc2F)cc1F
InChIInChI=1S/C25H23F5/c1-16-7-8-18(14-21(16)27)20-10-9-19(15-22(20)28)25-23(29)12-17(13-24(25)30)6-4-2-3-5-11-26/h7-10,12-15H,2-6,11H2,1H3
InChIKeyXHIGWGVFXAVOCZ-UHFFFAOYSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 57.96
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

1,2-difluoro-4-[2-fluoro-4-[5-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene
CID 167608269
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139847069
1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene
CID 20663476
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-2,3-difluoronaphthalene
CID 139846711
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139846752
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene
CID 121369897
1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593552
1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene
CID 167697950
2-fluoro-4-(4-fluorobutyl)-1-phenylbenzene
CID 20663568
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-1,2,3-trifluoronaphthalene
CID 139846986
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
CID 134371361
2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-propylbenzene
CID 59329977

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene?
The IUPAC name of 1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene (CID 20663419) is 1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene.
What is the SMILES notation for 1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene?
The canonical SMILES for 1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene is Cc1ccc(-c2ccc(-c3c(F)cc(CCCCCCF)cc3F)cc2F)cc1F.
What is the InChIKey of 1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene?
The InChIKey is XHIGWGVFXAVOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5/c1-16-7-8-18(14-21(16)27)20-10-9-19(15-22(20)28)25-23(29)12-17(13-24(25)30)6-4-2-3-5-11-26/h7-10,12-15H,2-6,11H2,1H3.
What are the key properties of 1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene?
1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene has a molecular weight of 418.45 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene is sourced from PubChem (CID 20663419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).