2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole

C8H8F2O2 — CID 155236695

IUPAC2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole
SMILESC=C(C)/C=C\C1=COC(F)(F)O1
InChIInChI=1S/C8H8F2O2/c1-6(2)3-4-7-5-11-8(9,10)12-7/h3-5H,1H2,2H3/b4-3-
InChIKeyNQUZXKALGKPJRV-ARJAWSKDSA-N
MW174.15 g/mol
LogP2.56
Rot. Bonds2

About 2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole

2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole (PubChem CID 155236695) has the molecular formula C8H8F2O2 and a molecular weight of 174.15 g/mol. Its IUPAC name is 2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole.

Molecular Properties

Compound Name2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole
PubChem CID155236695
Molecular FormulaC8H8F2O2
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole
SMILESC=C(C)/C=C\C1=COC(F)(F)O1
InChIInChI=1S/C8H8F2O2/c1-6(2)3-4-7-5-11-8(9,10)12-7/h3-5H,1H2,2H3/b4-3-
InChIKeyNQUZXKALGKPJRV-ARJAWSKDSA-N
XLogP2.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole 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 2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole?
The IUPAC name of 2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole (CID 155236695) is 2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole.
What is the SMILES notation for 2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole?
The canonical SMILES for 2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole is C=C(C)/C=C\C1=COC(F)(F)O1.
What is the InChIKey of 2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole?
The InChIKey is NQUZXKALGKPJRV-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H8F2O2/c1-6(2)3-4-7-5-11-8(9,10)12-7/h3-5H,1H2,2H3/b4-3-.
What are the key properties of 2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole?
2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole has a molecular weight of 174.15 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole is sourced from PubChem (CID 155236695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).