3-methylbut-2-enoyl fluoride

C5H7FO — CID 20600097

IUPAC3-methylbut-2-enoyl fluoride
SMILESCC(C)=CC(=O)F
InChIInChI=1S/C5H7FO/c1-4(2)3-5(6)7/h3H,1-2H3
InChIKeyALNUUXBKZPSJEI-UHFFFAOYSA-N
MW102.11 g/mol
LogP1.45
Rot. Bonds1

About 3-methylbut-2-enoyl fluoride

3-methylbut-2-enoyl fluoride (PubChem CID 20600097) has the molecular formula C5H7FO and a molecular weight of 102.11 g/mol. Its IUPAC name is 3-methylbut-2-enoyl fluoride.

Molecular Properties

Compound Name3-methylbut-2-enoyl fluoride
PubChem CID20600097
Molecular FormulaC5H7FO
Molecular Weight102.11 g/mol
Exact Mass102.05
IUPAC Name3-methylbut-2-enoyl fluoride
SMILESCC(C)=CC(=O)F
InChIInChI=1S/C5H7FO/c1-4(2)3-5(6)7/h3H,1-2H3
InChIKeyALNUUXBKZPSJEI-UHFFFAOYSA-N
XLogP1.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.11
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enoyl fluoride?
The IUPAC name of 3-methylbut-2-enoyl fluoride (CID 20600097) is 3-methylbut-2-enoyl fluoride.
What is the SMILES notation for 3-methylbut-2-enoyl fluoride?
The canonical SMILES for 3-methylbut-2-enoyl fluoride is CC(C)=CC(=O)F.
What is the InChIKey of 3-methylbut-2-enoyl fluoride?
The InChIKey is ALNUUXBKZPSJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO/c1-4(2)3-5(6)7/h3H,1-2H3.
What are the key properties of 3-methylbut-2-enoyl fluoride?
3-methylbut-2-enoyl fluoride has a molecular weight of 102.11 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enoyl fluoride is sourced from PubChem (CID 20600097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).