2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene

C28H23F3 — CID 22112477

IUPAC2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)c(F)c3)c(F)c2)cc1F
InChIInChI=1S/C28H23F3/c1-3-5-23-13-9-20(17-26(23)29)7-8-21-11-15-25(28(31)18-21)16-12-22-10-14-24(6-4-2)27(30)19-22/h9-11,13-15,17-19H,3-6H2,1-2H3
InChIKeyONLBHSUHSYVAIC-UHFFFAOYSA-N
MW416.49 g/mol
LogP6.81
Rot. Bonds4

About 2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene

2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene (PubChem CID 22112477) has the molecular formula C28H23F3 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
PubChem CID22112477
Molecular FormulaC28H23F3
Molecular Weight416.49 g/mol
Exact Mass416.18
IUPAC Name2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)c(F)c3)c(F)c2)cc1F
InChIInChI=1S/C28H23F3/c1-3-5-23-13-9-20(17-26(23)29)7-8-21-11-15-25(28(31)18-21)16-12-22-10-14-24(6-4-2)27(30)19-22/h9-11,13-15,17-19H,3-6H2,1-2H3
InChIKeyONLBHSUHSYVAIC-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112421
2-fluoro-4-[2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1-pentylbenzene
CID 22112294
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112368
2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 22112482
2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757169
4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 22112379
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 22112209
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene?
The IUPAC name of 2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene (CID 22112477) is 2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene.
What is the SMILES notation for 2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene?
The canonical SMILES for 2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene is CCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)c(F)c3)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene?
The InChIKey is ONLBHSUHSYVAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3/c1-3-5-23-13-9-20(17-26(23)29)7-8-21-11-15-25(28(31)18-21)16-12-22-10-14-24(6-4-2)27(30)19-22/h9-11,13-15,17-19H,3-6H2,1-2H3.
What are the key properties of 2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene?
2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene has a molecular weight of 416.49 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene is sourced from PubChem (CID 22112477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).