1-fluoro-2-tridec-1-ynylbenzene

C19H27F — CID 162401723

IUPAC1-fluoro-2-tridec-1-ynylbenzene
SMILESCCCCCCCCCCCC#Cc1ccccc1F
InChIInChI=1S/C19H27F/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)20/h13-14,16-17H,2-11H2,1H3
InChIKeySWLAZNINBZYGLR-UHFFFAOYSA-N
MW274.42 g/mol
LogP6.10
Rot. Bonds9

About 1-fluoro-2-tridec-1-ynylbenzene

1-fluoro-2-tridec-1-ynylbenzene (PubChem CID 162401723) has the molecular formula C19H27F and a molecular weight of 274.42 g/mol. Its IUPAC name is 1-fluoro-2-tridec-1-ynylbenzene.

Molecular Properties

Compound Name1-fluoro-2-tridec-1-ynylbenzene
PubChem CID162401723
Molecular FormulaC19H27F
Molecular Weight274.42 g/mol
Exact Mass274.21
IUPAC Name1-fluoro-2-tridec-1-ynylbenzene
SMILESCCCCCCCCCCCC#Cc1ccccc1F
InChIInChI=1S/C19H27F/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)20/h13-14,16-17H,2-11H2,1H3
InChIKeySWLAZNINBZYGLR-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.42
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(oct-1-ynyl)benzene
CID 11087701
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
3-[12-(2-fluorophenyl)dodec-11-ynoxy]propan-1-ol
CID 162744256
tridec-1-ynylbenzene
CID 19991064
3-(2-dodec-1-ynylphenyl)propanoic acid
CID 151187733
1-isothiocyanato-2-oct-1-ynylbenzene
CID 102468421
1-dec-1-ynyl-2-isocyanatobenzene
CID 101208885
ethane;non-1-ynylbenzene
CID 143616673
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227
1-(2-oct-1-ynylphenyl)cyclopropan-1-ol
CID 15310774
4-(2-oct-1-ynylphenyl)but-1-yn-1-ol
CID 70446792
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-tridec-1-ynylbenzene?
The IUPAC name of 1-fluoro-2-tridec-1-ynylbenzene (CID 162401723) is 1-fluoro-2-tridec-1-ynylbenzene.
What is the SMILES notation for 1-fluoro-2-tridec-1-ynylbenzene?
The canonical SMILES for 1-fluoro-2-tridec-1-ynylbenzene is CCCCCCCCCCCC#Cc1ccccc1F.
What is the InChIKey of 1-fluoro-2-tridec-1-ynylbenzene?
The InChIKey is SWLAZNINBZYGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)20/h13-14,16-17H,2-11H2,1H3.
What are the key properties of 1-fluoro-2-tridec-1-ynylbenzene?
1-fluoro-2-tridec-1-ynylbenzene has a molecular weight of 274.42 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-tridec-1-ynylbenzene is sourced from PubChem (CID 162401723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).