2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene

C28H32F2 — CID 22960039

IUPAC2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C28H32F2/c1-3-5-7-9-21-11-13-22(14-12-21)23-15-17-24(18-16-23)26-20-19-25(10-8-6-4-2)27(29)28(26)30/h11-20H,3-10H2,1-2H3
InChIKeyKNMIGNKBLCKEJS-UHFFFAOYSA-N
MW406.56 g/mol
LogP8.76
Rot. Bonds10

About 2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene

2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene (PubChem CID 22960039) has the molecular formula C28H32F2 and a molecular weight of 406.56 g/mol. Its IUPAC name is 2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
PubChem CID22960039
Molecular FormulaC28H32F2
Molecular Weight406.56 g/mol
Exact Mass406.25
IUPAC Name2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C28H32F2/c1-3-5-7-9-21-11-13-22(14-12-21)23-15-17-24(18-16-23)26-20-19-25(10-8-6-4-2)27(29)28(26)30/h11-20H,3-10H2,1-2H3
InChIKeyKNMIGNKBLCKEJS-UHFFFAOYSA-N
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 58.76
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

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
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
CID 20739222
CID 20739222
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
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
2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
CID 19103459
1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 154607339
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene (CID 22960039) is 2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)c(F)c3F)cc2)cc1.
What is the InChIKey of 2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene?
The InChIKey is KNMIGNKBLCKEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2/c1-3-5-7-9-21-11-13-22(14-12-21)23-15-17-24(18-16-23)26-20-19-25(10-8-6-4-2)27(29)28(26)30/h11-20H,3-10H2,1-2H3.
What are the key properties of 2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene?
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 406.56 g/mol, XLogP of 8.76, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 22960039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).