1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene

C11H9FO — CID 84618099

IUPAC1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene
SMILESCO/C=C/C#Cc1cccc(F)c1
InChIInChI=1S/C11H9FO/c1-13-8-3-2-5-10-6-4-7-11(12)9-10/h3-4,6-9H,1H3/b8-3+
InChIKeyNXXRUBICEADXFS-FPYGCLRLSA-N
MW176.19 g/mol
LogP2.34
Rot. Bonds1

About 1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene

1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene (PubChem CID 84618099) has the molecular formula C11H9FO and a molecular weight of 176.19 g/mol. Its IUPAC name is 1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene
PubChem CID84618099
Molecular FormulaC11H9FO
Molecular Weight176.19 g/mol
Exact Mass176.06
IUPAC Name1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene
SMILESCO/C=C/C#Cc1cccc(F)c1
InChIInChI=1S/C11H9FO/c1-13-8-3-2-5-10-6-4-7-11(12)9-10/h3-4,6-9H,1H3/b8-3+
InChIKeyNXXRUBICEADXFS-FPYGCLRLSA-N
XLogP2.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[(E)-4-methoxybut-3-en-1-ynyl]benzene?
The IUPAC name of 1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene (CID 84618099) is 1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene?
The canonical SMILES for 1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene is CO/C=C/C#Cc1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene?
The InChIKey is NXXRUBICEADXFS-FPYGCLRLSA-N. The full InChI is InChI=1S/C11H9FO/c1-13-8-3-2-5-10-6-4-7-11(12)9-10/h3-4,6-9H,1H3/b8-3+.
What are the key properties of 1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene?
1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene has a molecular weight of 176.19 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene is sourced from PubChem (CID 84618099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).