1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene

C26H27F3 — CID 54490547

IUPAC1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene
SMILESCCCCCCCCc1ccc(-c2c(-c3ccccc3F)ccc(F)c2F)cc1
InChIInChI=1S/C26H27F3/c1-2-3-4-5-6-7-10-19-13-15-20(16-14-19)25-22(17-18-24(28)26(25)29)21-11-8-9-12-23(21)27/h8-9,11-18H,2-7,10H2,1H3
InChIKeyXVKKKLSYMKUBMW-UHFFFAOYSA-N
MW396.50 g/mol
LogP8.34
Rot. Bonds9

About 1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene

1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene (PubChem CID 54490547) has the molecular formula C26H27F3 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene.

Molecular Properties

Compound Name1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene
PubChem CID54490547
Molecular FormulaC26H27F3
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene
SMILESCCCCCCCCc1ccc(-c2c(-c3ccccc3F)ccc(F)c2F)cc1
InChIInChI=1S/C26H27F3/c1-2-3-4-5-6-7-10-19-13-15-20(16-14-19)25-22(17-18-24(28)26(25)29)21-11-8-9-12-23(21)27/h8-9,11-18H,2-7,10H2,1H3
InChIKeyXVKKKLSYMKUBMW-UHFFFAOYSA-N
XLogP8.34
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 ≤ 58.34
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

3-(4-but-3-enylphenyl)-1,2-difluoro-4-(2-fluorophenyl)benzene
CID 56625676
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
2-(4-butylphenyl)-4-fluoro-1-(2-fluorophenyl)benzene
CID 67866294
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
1,2-bis(4-octadecylphenyl)-9H-fluorene
CID 150394649
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
1-pentadecyl-4-phenylbenzene
CID 57166115

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene?
The IUPAC name of 1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene (CID 54490547) is 1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene.
What is the SMILES notation for 1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene?
The canonical SMILES for 1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene is CCCCCCCCc1ccc(-c2c(-c3ccccc3F)ccc(F)c2F)cc1.
What is the InChIKey of 1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene?
The InChIKey is XVKKKLSYMKUBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3/c1-2-3-4-5-6-7-10-19-13-15-20(16-14-19)25-22(17-18-24(28)26(25)29)21-11-8-9-12-23(21)27/h8-9,11-18H,2-7,10H2,1H3.
What are the key properties of 1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene?
1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene has a molecular weight of 396.50 g/mol, XLogP of 8.34, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-(2-fluorophenyl)-3-(4-octylphenyl)benzene is sourced from PubChem (CID 54490547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).