4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one

C5H4F7NO — CID 23235955

IUPAC4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one
SMILESCC(=O)C(NF)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F7NO/c1-2(14)3(13-12,4(6,7)8)5(9,10)11/h13H,1H3
InChIKeyYYMNYTKHQDWZFC-UHFFFAOYSA-N
MW227.08 g/mol
LogP1.91
Rot. Bonds2

About 4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one

4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one (PubChem CID 23235955) has the molecular formula C5H4F7NO and a molecular weight of 227.08 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one
PubChem CID23235955
Molecular FormulaC5H4F7NO
Molecular Weight227.08 g/mol
Exact Mass227.02
IUPAC Name4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one
SMILESCC(=O)C(NF)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F7NO/c1-2(14)3(13-12,4(6,7)8)5(9,10)11/h13H,1H3
InChIKeyYYMNYTKHQDWZFC-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.08
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one (CID 23235955) is 4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one is CC(=O)C(NF)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one?
The InChIKey is YYMNYTKHQDWZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F7NO/c1-2(14)3(13-12,4(6,7)8)5(9,10)11/h13H,1H3.
What are the key properties of 4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one?
4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one has a molecular weight of 227.08 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(fluoroamino)-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 23235955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).