3-fluoro-3-methoxybut-1-ene

C5H9FO — CID 163862719

IUPAC3-fluoro-3-methoxybut-1-ene
SMILESC=CC(C)(F)OC
InChIInChI=1S/C5H9FO/c1-4-5(2,6)7-3/h4H,1H2,2-3H3
InChIKeyPDYLIHLQFAWQGQ-UHFFFAOYSA-N
MW104.12 g/mol
LogP1.50
Rot. Bonds2

About 3-fluoro-3-methoxybut-1-ene

3-fluoro-3-methoxybut-1-ene (PubChem CID 163862719) has the molecular formula C5H9FO and a molecular weight of 104.12 g/mol. Its IUPAC name is 3-fluoro-3-methoxybut-1-ene.

Molecular Properties

Compound Name3-fluoro-3-methoxybut-1-ene
PubChem CID163862719
Molecular FormulaC5H9FO
Molecular Weight104.12 g/mol
Exact Mass104.06
IUPAC Name3-fluoro-3-methoxybut-1-ene
SMILESC=CC(C)(F)OC
InChIInChI=1S/C5H9FO/c1-4-5(2,6)7-3/h4H,1H2,2-3H3
InChIKeyPDYLIHLQFAWQGQ-UHFFFAOYSA-N
XLogP1.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.12
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-fluoro-3-methoxybut-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methoxybut-1-ene?
The IUPAC name of 3-fluoro-3-methoxybut-1-ene (CID 163862719) is 3-fluoro-3-methoxybut-1-ene.
What is the SMILES notation for 3-fluoro-3-methoxybut-1-ene?
The canonical SMILES for 3-fluoro-3-methoxybut-1-ene is C=CC(C)(F)OC.
What is the InChIKey of 3-fluoro-3-methoxybut-1-ene?
The InChIKey is PDYLIHLQFAWQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO/c1-4-5(2,6)7-3/h4H,1H2,2-3H3.
What are the key properties of 3-fluoro-3-methoxybut-1-ene?
3-fluoro-3-methoxybut-1-ene has a molecular weight of 104.12 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methoxybut-1-ene is sourced from PubChem (CID 163862719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).