1-fluoro-3-methylbuta-1,3-diene

C5H7F — CID 90956768

IUPAC1-fluoro-3-methylbuta-1,3-diene
SMILESC=C(C)C=CF
InChIInChI=1S/C5H7F/c1-5(2)3-4-6/h3-4H,1H2,2H3
InChIKeyOXTGHUHTRXPIKZ-UHFFFAOYSA-N
MW86.11 g/mol
LogP2.05
Rot. Bonds1

About 1-fluoro-3-methylbuta-1,3-diene

1-fluoro-3-methylbuta-1,3-diene (PubChem CID 90956768) has the molecular formula C5H7F and a molecular weight of 86.11 g/mol. Its IUPAC name is 1-fluoro-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name1-fluoro-3-methylbuta-1,3-diene
PubChem CID90956768
Molecular FormulaC5H7F
Molecular Weight86.11 g/mol
Exact Mass86.05
IUPAC Name1-fluoro-3-methylbuta-1,3-diene
SMILESC=C(C)C=CF
InChIInChI=1S/C5H7F/c1-5(2)3-4-6/h3-4H,1H2,2H3
InChIKeyOXTGHUHTRXPIKZ-UHFFFAOYSA-N
XLogP2.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.11
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-methylbuta-1,3-diene?
The IUPAC name of 1-fluoro-3-methylbuta-1,3-diene (CID 90956768) is 1-fluoro-3-methylbuta-1,3-diene.
What is the SMILES notation for 1-fluoro-3-methylbuta-1,3-diene?
The canonical SMILES for 1-fluoro-3-methylbuta-1,3-diene is C=C(C)C=CF.
What is the InChIKey of 1-fluoro-3-methylbuta-1,3-diene?
The InChIKey is OXTGHUHTRXPIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F/c1-5(2)3-4-6/h3-4H,1H2,2H3.
What are the key properties of 1-fluoro-3-methylbuta-1,3-diene?
1-fluoro-3-methylbuta-1,3-diene has a molecular weight of 86.11 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methylbuta-1,3-diene is sourced from PubChem (CID 90956768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).