3-fluoro-2-methylidenebut-3-enal

C5H5FO — CID 123706617

IUPAC3-fluoro-2-methylidenebut-3-enal
SMILESC=C(F)C(=C)C=O
InChIInChI=1S/C5H5FO/c1-4(3-7)5(2)6/h3H,1-2H2
InChIKeyPNIZJMKQSLHLAU-UHFFFAOYSA-N
MW100.09 g/mol
LogP1.22
Rot. Bonds2

About 3-fluoro-2-methylidenebut-3-enal

3-fluoro-2-methylidenebut-3-enal (PubChem CID 123706617) has the molecular formula C5H5FO and a molecular weight of 100.09 g/mol. Its IUPAC name is 3-fluoro-2-methylidenebut-3-enal.

Molecular Properties

Compound Name3-fluoro-2-methylidenebut-3-enal
PubChem CID123706617
Molecular FormulaC5H5FO
Molecular Weight100.09 g/mol
Exact Mass100.03
IUPAC Name3-fluoro-2-methylidenebut-3-enal
SMILESC=C(F)C(=C)C=O
InChIInChI=1S/C5H5FO/c1-4(3-7)5(2)6/h3H,1-2H2
InChIKeyPNIZJMKQSLHLAU-UHFFFAOYSA-N
XLogP1.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.09
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methylidenebut-3-enal?
The IUPAC name of 3-fluoro-2-methylidenebut-3-enal (CID 123706617) is 3-fluoro-2-methylidenebut-3-enal.
What is the SMILES notation for 3-fluoro-2-methylidenebut-3-enal?
The canonical SMILES for 3-fluoro-2-methylidenebut-3-enal is C=C(F)C(=C)C=O.
What is the InChIKey of 3-fluoro-2-methylidenebut-3-enal?
The InChIKey is PNIZJMKQSLHLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FO/c1-4(3-7)5(2)6/h3H,1-2H2.
What are the key properties of 3-fluoro-2-methylidenebut-3-enal?
3-fluoro-2-methylidenebut-3-enal has a molecular weight of 100.09 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methylidenebut-3-enal is sourced from PubChem (CID 123706617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).