1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene

C17H11F — CID 20700580

IUPAC1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
SMILESCc1ccc(C#CC#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C17H11F/c1-14-6-8-15(9-7-14)4-2-3-5-16-10-12-17(18)13-11-16/h6-13H,1H3
InChIKeyGFPIZRHLAMJWSP-UHFFFAOYSA-N
MW234.27 g/mol
LogP3.54
Rot. Bonds

About 1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene

1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene (PubChem CID 20700580) has the molecular formula C17H11F and a molecular weight of 234.27 g/mol. Its IUPAC name is 1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
PubChem CID20700580
Molecular FormulaC17H11F
Molecular Weight234.27 g/mol
Exact Mass234.08
IUPAC Name1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
SMILESCc1ccc(C#CC#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C17H11F/c1-14-6-8-15(9-7-14)4-2-3-5-16-10-12-17(18)13-11-16/h6-13H,1H3
InChIKeyGFPIZRHLAMJWSP-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 53.54
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-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
chromium;1-fluoro-4-methylbenzene
CID 139244082
1,4-bis[2-(4-fluorophenyl)ethynyl]benzene
CID 4677208
1-fluoro-4-methylbenzene;methane
CID 158431518
1-fluoro-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 71345991
1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
CID 71614566
5-(4-fluorophenyl)penta-2,4-diynoic acid
CID 119088669
1-fluoro-4-(2-fluoroethynyl)benzene
CID 69171981
hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene
CID 157266886
1-chloro-3-fluoro-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146002851
1-(2-chloroethynyl)-4-fluorobenzene
CID 13173798
2-(4-methylphenyl)ethyneselenolate
CID 12921639

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene?
The IUPAC name of 1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene (CID 20700580) is 1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene.
What is the SMILES notation for 1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene?
The canonical SMILES for 1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene is Cc1ccc(C#CC#Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene?
The InChIKey is GFPIZRHLAMJWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F/c1-14-6-8-15(9-7-14)4-2-3-5-16-10-12-17(18)13-11-16/h6-13H,1H3.
What are the key properties of 1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene?
1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene has a molecular weight of 234.27 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene is sourced from PubChem (CID 20700580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).