1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene

C34H42F4O — CID 21335708

IUPAC1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(F)(F)CCCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C34H42F4O/c1-3-5-7-9-10-12-24-39-30-20-17-27(18-21-30)26-13-15-28(16-14-26)31-22-19-29(32(35)33(31)36)25-34(37,38)23-11-8-6-4-2/h13-22H,3-12,23-25H2,1-2H3
InChIKeyUHTGBIVUVDSCJA-UHFFFAOYSA-N
MW542.70 g/mol
LogP11.19
Rot. Bonds17

About 1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene

1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene (PubChem CID 21335708) has the molecular formula C34H42F4O and a molecular weight of 542.70 g/mol. Its IUPAC name is 1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene
PubChem CID21335708
Molecular FormulaC34H42F4O
Molecular Weight542.70 g/mol
Exact Mass542.32
IUPAC Name1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(F)(F)CCCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C34H42F4O/c1-3-5-7-9-10-12-24-39-30-20-17-27(18-21-30)26-13-15-28(16-14-26)31-22-19-29(32(35)33(31)36)25-34(37,38)23-11-8-6-4-2/h13-22H,3-12,23-25H2,1-2H3
InChIKeyUHTGBIVUVDSCJA-UHFFFAOYSA-N
XLogP11.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
CID 162548208
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene
CID 101067965
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene?
The IUPAC name of 1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene (CID 21335708) is 1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene.
What is the SMILES notation for 1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene?
The canonical SMILES for 1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(F)(F)CCCCCC)c(F)c3F)cc2)cc1.
What is the InChIKey of 1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene?
The InChIKey is UHTGBIVUVDSCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F4O/c1-3-5-7-9-10-12-24-39-30-20-17-27(18-21-30)26-13-15-28(16-14-26)31-22-19-29(32(35)33(31)36)25-34(37,38)23-11-8-6-4-2/h13-22H,3-12,23-25H2,1-2H3.
What are the key properties of 1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene?
1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene has a molecular weight of 542.70 g/mol, XLogP of 11.19, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene is sourced from PubChem (CID 21335708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).