1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene

C13H11F — CID 123702616

IUPAC1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene
SMILESC=C(C#Cc1cccc(F)c1)C=CC
InChIInChI=1S/C13H11F/c1-3-5-11(2)8-9-12-6-4-7-13(14)10-12/h3-7,10H,2H2,1H3
InChIKeyAKDIXSKRCSSSCK-UHFFFAOYSA-N
MW186.23 g/mol
LogP3.31
Rot. Bonds1

About 1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene

1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene (PubChem CID 123702616) has the molecular formula C13H11F and a molecular weight of 186.23 g/mol. Its IUPAC name is 1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene
PubChem CID123702616
Molecular FormulaC13H11F
Molecular Weight186.23 g/mol
Exact Mass186.08
IUPAC Name1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene
SMILESC=C(C#Cc1cccc(F)c1)C=CC
InChIInChI=1S/C13H11F/c1-3-5-11(2)8-9-12-6-4-7-13(14)10-12/h3-7,10H,2H2,1H3
InChIKeyAKDIXSKRCSSSCK-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene?
The IUPAC name of 1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene (CID 123702616) is 1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene.
What is the SMILES notation for 1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene?
The canonical SMILES for 1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene is C=C(C#Cc1cccc(F)c1)C=CC.
What is the InChIKey of 1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene?
The InChIKey is AKDIXSKRCSSSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F/c1-3-5-11(2)8-9-12-6-4-7-13(14)10-12/h3-7,10H,2H2,1H3.
What are the key properties of 1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene?
1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene has a molecular weight of 186.23 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(3-methylidenehex-4-en-1-ynyl)benzene is sourced from PubChem (CID 123702616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).