fluoro 4,4-difluoro-3-methylbut-2-enoate

C5H5F3O2 — CID 173178730

IUPACfluoro 4,4-difluoro-3-methylbut-2-enoate
SMILESCC(=CC(=O)OF)C(F)F
InChIInChI=1S/C5H5F3O2/c1-3(5(6)7)2-4(9)10-8/h2,5H,1H3
InChIKeyBRLXGTXQINZEHZ-UHFFFAOYSA-N
MW154.09 g/mol
LogP1.63
Rot. Bonds2

About fluoro 4,4-difluoro-3-methylbut-2-enoate

fluoro 4,4-difluoro-3-methylbut-2-enoate (PubChem CID 173178730) has the molecular formula C5H5F3O2 and a molecular weight of 154.09 g/mol. Its IUPAC name is fluoro 4,4-difluoro-3-methylbut-2-enoate.

Molecular Properties

Compound Namefluoro 4,4-difluoro-3-methylbut-2-enoate
PubChem CID173178730
Molecular FormulaC5H5F3O2
Molecular Weight154.09 g/mol
Exact Mass154.02
IUPAC Namefluoro 4,4-difluoro-3-methylbut-2-enoate
SMILESCC(=CC(=O)OF)C(F)F
InChIInChI=1S/C5H5F3O2/c1-3(5(6)7)2-4(9)10-8/h2,5H,1H3
InChIKeyBRLXGTXQINZEHZ-UHFFFAOYSA-N
XLogP1.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.09
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro 4,4-difluoro-3-methylbut-2-enoate?
The IUPAC name of fluoro 4,4-difluoro-3-methylbut-2-enoate (CID 173178730) is fluoro 4,4-difluoro-3-methylbut-2-enoate.
What is the SMILES notation for fluoro 4,4-difluoro-3-methylbut-2-enoate?
The canonical SMILES for fluoro 4,4-difluoro-3-methylbut-2-enoate is CC(=CC(=O)OF)C(F)F.
What is the InChIKey of fluoro 4,4-difluoro-3-methylbut-2-enoate?
The InChIKey is BRLXGTXQINZEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2/c1-3(5(6)7)2-4(9)10-8/h2,5H,1H3.
What are the key properties of fluoro 4,4-difluoro-3-methylbut-2-enoate?
fluoro 4,4-difluoro-3-methylbut-2-enoate has a molecular weight of 154.09 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4,4-difluoro-3-methylbut-2-enoate is sourced from PubChem (CID 173178730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).