acetyl fluoride;1-fluoro-3-(methylamino)butan-2-one

C7H13F2NO2 — CID 54224329

IUPACacetyl fluoride;1-fluoro-3-(methylamino)butan-2-one
SMILESCC(=O)F.CNC(C)C(=O)CF
InChIInChI=1S/C5H10FNO.C2H3FO/c1-4(7-2)5(8)3-6;1-2(3)4/h4,7H,3H2,1-2H3;1H3
InChIKeyQEUIBGHJBLTRNA-UHFFFAOYSA-N
MW181.18 g/mol
LogP0.64
Rot. Bonds3

About acetyl fluoride;1-fluoro-3-(methylamino)butan-2-one

acetyl fluoride;1-fluoro-3-(methylamino)butan-2-one (PubChem CID 54224329) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is acetyl fluoride;1-fluoro-3-(methylamino)butan-2-one.

Molecular Properties

Compound Nameacetyl fluoride;1-fluoro-3-(methylamino)butan-2-one
PubChem CID54224329
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Nameacetyl fluoride;1-fluoro-3-(methylamino)butan-2-one
SMILESCC(=O)F.CNC(C)C(=O)CF
InChIInChI=1S/C5H10FNO.C2H3FO/c1-4(7-2)5(8)3-6;1-2(3)4/h4,7H,3H2,1-2H3;1H3
InChIKeyQEUIBGHJBLTRNA-UHFFFAOYSA-N
XLogP0.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetyl fluoride;1-fluoro-3-(methylamino)butan-2-ol
CID 54155867
(2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid
CID 59111463
5-methyl-2-(methylamino)octan-3-one
CID 116564979
4-(methylamino)-1-propan-2-ylsulfonylpentan-3-one
CID 106736339
(2R)-2-(methylamino)propanethioic S-acid
CID 141057590
(2S)-2-(methylamino)propanoyl iodide
CID 118312739
3-(methylamino)-1-phenylbutan-2-one
CID 116564854
3-(methylamino)-1-(4-methylphenyl)butan-2-one
CID 116565005
3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 116564980
1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one
CID 116564926
(E)-2,3-dimethyl-4-(methylamino)pent-2-enamide
CID 90151676
4-methyl-2-(methylamino)hexan-3-one
CID 116564888

Frequently Asked Questions

What is the IUPAC name of acetyl fluoride;1-fluoro-3-(methylamino)butan-2-one?
The IUPAC name of acetyl fluoride;1-fluoro-3-(methylamino)butan-2-one (CID 54224329) is acetyl fluoride;1-fluoro-3-(methylamino)butan-2-one.
What is the SMILES notation for acetyl fluoride;1-fluoro-3-(methylamino)butan-2-one?
The canonical SMILES for acetyl fluoride;1-fluoro-3-(methylamino)butan-2-one is CC(=O)F.CNC(C)C(=O)CF.
What is the InChIKey of acetyl fluoride;1-fluoro-3-(methylamino)butan-2-one?
The InChIKey is QEUIBGHJBLTRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10FNO.C2H3FO/c1-4(7-2)5(8)3-6;1-2(3)4/h4,7H,3H2,1-2H3;1H3.
What are the key properties of acetyl fluoride;1-fluoro-3-(methylamino)butan-2-one?
acetyl fluoride;1-fluoro-3-(methylamino)butan-2-one has a molecular weight of 181.18 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl fluoride;1-fluoro-3-(methylamino)butan-2-one is sourced from PubChem (CID 54224329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).