1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene

C24H29F3 — CID 118316515

IUPAC1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene
SMILESCCCCc1ccc(-c2ccc(/C=C/CCCCCCF)cc2)c(F)c1F
InChIInChI=1S/C24H29F3/c1-2-3-11-21-16-17-22(24(27)23(21)26)20-14-12-19(13-15-20)10-8-6-4-5-7-9-18-25/h8,10,12-17H,2-7,9,11,18H2,1H3/b10-8+
InChIKeyUHLJCIIOZRGLJY-CSKARUKUSA-N
MW374.49 g/mol
LogP7.91
Rot. Bonds11

About 1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene

1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene (PubChem CID 118316515) has the molecular formula C24H29F3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene.

Molecular Properties

Compound Name1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene
PubChem CID118316515
Molecular FormulaC24H29F3
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene
SMILESCCCCc1ccc(-c2ccc(/C=C/CCCCCCF)cc2)c(F)c1F
InChIInChI=1S/C24H29F3/c1-2-3-11-21-16-17-22(24(27)23(21)26)20-14-12-19(13-15-20)10-8-6-4-5-7-9-18-25/h8,10,12-17H,2-7,9,11,18H2,1H3/b10-8+
InChIKeyUHLJCIIOZRGLJY-CSKARUKUSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 57.91
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-butyl-4-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 88997553
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-non-1-enylpyrimidine
CID 67627529
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol
CID 67627691
1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436412
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
CID 19103459
1-[2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]ethenyl]-4-ethyl-2,3-difluorobenzene
CID 77470915
1-butyl-4-ethyl-2,3-difluorobenzene
CID 139904703
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene?
The IUPAC name of 1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene (CID 118316515) is 1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene.
What is the SMILES notation for 1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene?
The canonical SMILES for 1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene is CCCCc1ccc(-c2ccc(/C=C/CCCCCCF)cc2)c(F)c1F.
What is the InChIKey of 1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene?
The InChIKey is UHLJCIIOZRGLJY-CSKARUKUSA-N. The full InChI is InChI=1S/C24H29F3/c1-2-3-11-21-16-17-22(24(27)23(21)26)20-14-12-19(13-15-20)10-8-6-4-5-7-9-18-25/h8,10,12-17H,2-7,9,11,18H2,1H3/b10-8+.
What are the key properties of 1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene?
1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene has a molecular weight of 374.49 g/mol, XLogP of 7.91, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene is sourced from PubChem (CID 118316515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).