2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene

C25H25F3 — CID 121369897

IUPAC2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C)c(F)c3F)cc2F)cc1
InChIInChI=1S/C25H25F3/c1-3-4-5-6-7-18-9-11-19(12-10-18)21-15-13-20(16-23(21)26)22-14-8-17(2)24(27)25(22)28/h8-16H,3-7H2,1-2H3
InChIKeyAYSPRPPSWIJEBC-UHFFFAOYSA-N
MW382.47 g/mol
LogP7.87
Rot. Bonds7

About 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene

2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene (PubChem CID 121369897) has the molecular formula C25H25F3 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene
PubChem CID121369897
Molecular FormulaC25H25F3
Molecular Weight382.47 g/mol
Exact Mass382.19
IUPAC Name2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C)c(F)c3F)cc2F)cc1
InChIInChI=1S/C25H25F3/c1-3-4-5-6-7-18-9-11-19(12-10-18)21-15-13-20(16-23(21)26)22-14-8-17(2)24(27)25(22)28/h8-16H,3-7H2,1-2H3
InChIKeyAYSPRPPSWIJEBC-UHFFFAOYSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 57.87
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-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene
CID 121369860
2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-methylbenzene
CID 174355858
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
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-[4-(4-butylphenyl)-3-fluorophenyl]-2,4-difluoro-3-methylbenzene
CID 169027142
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
1-(4-butylphenyl)-4-(4-ethylphenyl)-2,3-difluorobenzene;1-(4-butylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;1-(4-ethylphenyl)-2,3-difluoro-4-(4-propylphenyl)benzene;4-(4-ethylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 165099168
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene?
The IUPAC name of 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene (CID 121369897) is 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene?
The canonical SMILES for 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene is CCCCCCc1ccc(-c2ccc(-c3ccc(C)c(F)c3F)cc2F)cc1.
What is the InChIKey of 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene?
The InChIKey is AYSPRPPSWIJEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3/c1-3-4-5-6-7-18-9-11-19(12-10-18)21-15-13-20(16-23(21)26)22-14-8-17(2)24(27)25(22)28/h8-16H,3-7H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene?
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene has a molecular weight of 382.47 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene is sourced from PubChem (CID 121369897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).