4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile

C34H32F3NO — CID 134602728

IUPAC4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile
SMILESCc1ccc(-c2ccc(CCCCCCCC(F)(F)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2F)cc1
InChIInChI=1S/C34H32F3NO/c1-25-8-13-30(14-9-25)32-21-12-26(23-33(32)35)7-5-3-2-4-6-22-34(36,37)39-31-19-17-29(18-20-31)28-15-10-27(24-38)11-16-28/h8-21,23H,2-7,22H2,1H3
InChIKeyMJBWHVPTDVXAQU-UHFFFAOYSA-N
MW527.63 g/mol
LogP9.89
Rot. Bonds12

About 4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile

4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile (PubChem CID 134602728) has the molecular formula C34H32F3NO and a molecular weight of 527.63 g/mol. Its IUPAC name is 4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile
PubChem CID134602728
Molecular FormulaC34H32F3NO
Molecular Weight527.63 g/mol
Exact Mass527.24
IUPAC Name4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile
SMILESCc1ccc(-c2ccc(CCCCCCCC(F)(F)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2F)cc1
InChIInChI=1S/C34H32F3NO/c1-25-8-13-30(14-9-25)32-21-12-26(23-33(32)35)7-5-3-2-4-6-22-34(36,37)39-31-19-17-29(18-20-31)28-15-10-27(24-38)11-16-28/h8-21,23H,2-7,22H2,1H3
InChIKeyMJBWHVPTDVXAQU-UHFFFAOYSA-N
XLogP9.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 134602727
2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 118260684
4-[4-[8-[4-(4-cyanophenyl)-3-fluorophenoxy]octyl]-2-fluorophenyl]benzonitrile;2-fluoro-4-[4-[3-fluoro-4-(4-fluorophenyl)phenoxy]butyl]-1-(4-fluorophenyl)benzene;2-fluoro-4-[6-[3-fluoro-4-(4-fluorophenyl)phenoxy]hexyl]-1-(4-fluorophenyl)benzene
CID 159057250
4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile
CID 59328759
4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile
CID 59328723
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351
2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene
CID 155259559
2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 118260647
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate
CID 144581637
[4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile
CID 144847426
4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile
CID 12040615

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile (CID 134602728) is 4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile is Cc1ccc(-c2ccc(CCCCCCCC(F)(F)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2F)cc1.
What is the InChIKey of 4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile?
The InChIKey is MJBWHVPTDVXAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3NO/c1-25-8-13-30(14-9-25)32-21-12-26(23-33(32)35)7-5-3-2-4-6-22-34(36,37)39-31-19-17-29(18-20-31)28-15-10-27(24-38)11-16-28/h8-21,23H,2-7,22H2,1H3.
What are the key properties of 4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile?
4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile has a molecular weight of 527.63 g/mol, XLogP of 9.89, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile is sourced from PubChem (CID 134602728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).