1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene

C24H24F2 — CID 67589454

IUPAC1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene
SMILESCCCc1ccc(C#CC(F)C(F)C#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C24H24F2/c1-3-5-19-7-11-21(12-8-19)15-17-23(25)24(26)18-16-22-13-9-20(6-4-2)10-14-22/h7-14,23-24H,3-6H2,1-2H3
InChIKeyLNKOSEICJSTJFA-UHFFFAOYSA-N
MW350.45 g/mol
LogP5.67
Rot. Bonds5

About 1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene

1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene (PubChem CID 67589454) has the molecular formula C24H24F2 and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene.

Molecular Properties

Compound Name1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene
PubChem CID67589454
Molecular FormulaC24H24F2
Molecular Weight350.45 g/mol
Exact Mass350.18
IUPAC Name1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene
SMILESCCCc1ccc(C#CC(F)C(F)C#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C24H24F2/c1-3-5-19-7-11-21(12-8-19)15-17-23(25)24(26)18-16-22-13-9-20(6-4-2)10-14-22/h7-14,23-24H,3-6H2,1-2H3
InChIKeyLNKOSEICJSTJFA-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.45
LogP ≤ 55.67
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-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1-fluoro-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 71345991
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-butyl-4-(3-methylbut-1-ynyl)benzene
CID 144704450
1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
CID 102100558
1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one
CID 164665534
1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112430
3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine
CID 19985175
(1R)-1-(4-methoxyphenyl)-3-(4-propylphenyl)prop-2-yn-1-ol
CID 102125831
1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene
CID 54128812
2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 123846615

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene?
The IUPAC name of 1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene (CID 67589454) is 1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene.
What is the SMILES notation for 1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene?
The canonical SMILES for 1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene is CCCc1ccc(C#CC(F)C(F)C#Cc2ccc(CCC)cc2)cc1.
What is the InChIKey of 1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene?
The InChIKey is LNKOSEICJSTJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2/c1-3-5-19-7-11-21(12-8-19)15-17-23(25)24(26)18-16-22-13-9-20(6-4-2)10-14-22/h7-14,23-24H,3-6H2,1-2H3.
What are the key properties of 1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene?
1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene has a molecular weight of 350.45 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-6-(4-propylphenyl)hexa-1,5-diynyl]-4-propylbenzene is sourced from PubChem (CID 67589454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).