1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene

C29H28F8 — CID 162548208

IUPAC1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
SMILESCCCCCCC(F)(F)Cc1ccc(-c2ccc(-c3ccc(CC(C)(F)F)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C29H28F8/c1-3-4-5-6-15-29(36,37)17-21-12-14-23(27(33)25(21)31)19-9-7-18(8-10-19)22-13-11-20(16-28(2,34)35)24(30)26(22)32/h7-14H,3-6,15-17H2,1-2H3
InChIKeyMBMLDZMJIZDBTC-UHFFFAOYSA-N
MW528.53 g/mol
LogP9.92
Rot. Bonds11

About 1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene

1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene (PubChem CID 162548208) has the molecular formula C29H28F8 and a molecular weight of 528.53 g/mol. Its IUPAC name is 1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
PubChem CID162548208
Molecular FormulaC29H28F8
Molecular Weight528.53 g/mol
Exact Mass528.21
IUPAC Name1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
SMILESCCCCCCC(F)(F)Cc1ccc(-c2ccc(-c3ccc(CC(C)(F)F)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C29H28F8/c1-3-4-5-6-15-29(36,37)17-21-12-14-23(27(33)25(21)31)19-9-7-18(8-10-19)22-13-11-20(16-28(2,34)35)24(30)26(22)32/h7-14H,3-6,15-17H2,1-2H3
InChIKeyMBMLDZMJIZDBTC-UHFFFAOYSA-N
XLogP9.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 59.92
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-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene
CID 21335708
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
CID 20739222
CID 20739222
1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436412
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-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene
CID 19013841
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene
CID 101067965
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene (CID 162548208) is 1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene is CCCCCCC(F)(F)Cc1ccc(-c2ccc(-c3ccc(CC(C)(F)F)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene?
The InChIKey is MBMLDZMJIZDBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F8/c1-3-4-5-6-15-29(36,37)17-21-12-14-23(27(33)25(21)31)19-9-7-18(8-10-19)22-13-11-20(16-28(2,34)35)24(30)26(22)32/h7-14H,3-6,15-17H2,1-2H3.
What are the key properties of 1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene?
1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene has a molecular weight of 528.53 g/mol, XLogP of 9.92, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluorooctyl)-4-[4-[4-(2,2-difluoropropyl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 162548208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).