3-fluoro-1-(methylamino)but-3-en-2-one

C5H8FNO — CID 174246924

IUPAC3-fluoro-1-(methylamino)but-3-en-2-one
SMILESC=C(F)C(=O)CNC
InChIInChI=1S/C5H8FNO/c1-4(6)5(8)3-7-2/h7H,1,3H2,2H3
InChIKeyUMXLOPYPRCSCPC-UHFFFAOYSA-N
MW117.12 g/mol
LogP0.26
Rot. Bonds3

About 3-fluoro-1-(methylamino)but-3-en-2-one

3-fluoro-1-(methylamino)but-3-en-2-one (PubChem CID 174246924) has the molecular formula C5H8FNO and a molecular weight of 117.12 g/mol. Its IUPAC name is 3-fluoro-1-(methylamino)but-3-en-2-one.

Molecular Properties

Compound Name3-fluoro-1-(methylamino)but-3-en-2-one
PubChem CID174246924
Molecular FormulaC5H8FNO
Molecular Weight117.12 g/mol
Exact Mass117.06
IUPAC Name3-fluoro-1-(methylamino)but-3-en-2-one
SMILESC=C(F)C(=O)CNC
InChIInChI=1S/C5H8FNO/c1-4(6)5(8)3-7-2/h7H,1,3H2,2H3
InChIKeyUMXLOPYPRCSCPC-UHFFFAOYSA-N
XLogP0.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.12
LogP ≤ 50.26
H-Bond Donors ≤ 51
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 3-fluoro-1-(methylamino)but-3-en-2-one?
The IUPAC name of 3-fluoro-1-(methylamino)but-3-en-2-one (CID 174246924) is 3-fluoro-1-(methylamino)but-3-en-2-one.
What is the SMILES notation for 3-fluoro-1-(methylamino)but-3-en-2-one?
The canonical SMILES for 3-fluoro-1-(methylamino)but-3-en-2-one is C=C(F)C(=O)CNC.
What is the InChIKey of 3-fluoro-1-(methylamino)but-3-en-2-one?
The InChIKey is UMXLOPYPRCSCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FNO/c1-4(6)5(8)3-7-2/h7H,1,3H2,2H3.
What are the key properties of 3-fluoro-1-(methylamino)but-3-en-2-one?
3-fluoro-1-(methylamino)but-3-en-2-one has a molecular weight of 117.12 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(methylamino)but-3-en-2-one is sourced from PubChem (CID 174246924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).