1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene

C26H27F3 — CID 20663476

IUPAC1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene
SMILESCc1ccc(-c2c(F)cc(-c3ccc(CCCCCCCF)cc3)cc2F)cc1
InChIInChI=1S/C26H27F3/c1-19-8-12-22(13-9-19)26-24(28)17-23(18-25(26)29)21-14-10-20(11-15-21)7-5-3-2-4-6-16-27/h8-15,17-18H,2-7,16H2,1H3
InChIKeyQFHXHXQXWDYXFF-UHFFFAOYSA-N
MW396.50 g/mol
LogP8.07
Rot. Bonds9

About 1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene

1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene (PubChem CID 20663476) has the molecular formula C26H27F3 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene
PubChem CID20663476
Molecular FormulaC26H27F3
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene
SMILESCc1ccc(-c2c(F)cc(-c3ccc(CCCCCCCF)cc3)cc2F)cc1
InChIInChI=1S/C26H27F3/c1-19-8-12-22(13-9-19)26-24(28)17-23(18-25(26)29)21-14-10-20(11-15-21)7-5-3-2-4-6-16-27/h8-15,17-18H,2-7,16H2,1H3
InChIKeyQFHXHXQXWDYXFF-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 58.07
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-(5-fluoropentyl)-4-methylbenzene
CID 172812127
1,3-difluoro-2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-(6-fluorohexyl)benzene
CID 20663419
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
1-(5-fluoropentyl)-4-phenylbenzene
CID 20663493
1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene
CID 70832652
1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene
CID 167697950
1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
CID 86196386
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene
CID 59247155
5-[4-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]pentan-1-ol
CID 90163478
4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile
CID 134602760
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene?
The IUPAC name of 1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene (CID 20663476) is 1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene is Cc1ccc(-c2c(F)cc(-c3ccc(CCCCCCCF)cc3)cc2F)cc1.
What is the InChIKey of 1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene?
The InChIKey is QFHXHXQXWDYXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3/c1-19-8-12-22(13-9-19)26-24(28)17-23(18-25(26)29)21-14-10-20(11-15-21)7-5-3-2-4-6-16-27/h8-15,17-18H,2-7,16H2,1H3.
What are the key properties of 1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene?
1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene has a molecular weight of 396.50 g/mol, XLogP of 8.07, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene is sourced from PubChem (CID 20663476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).