4,4,4-trifluoro-3-(methylamino)butan-2-one

C5H8F3NO — CID 121399535

IUPAC4,4,4-trifluoro-3-(methylamino)butan-2-one
SMILESCNC(C(C)=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO/c1-3(10)4(9-2)5(6,7)8/h4,9H,1-2H3
InChIKeyKKSMFFYMYMPJQC-UHFFFAOYSA-N
MW155.12 g/mol
LogP0.73
Rot. Bonds2

About 4,4,4-trifluoro-3-(methylamino)butan-2-one

4,4,4-trifluoro-3-(methylamino)butan-2-one (PubChem CID 121399535) has the molecular formula C5H8F3NO and a molecular weight of 155.12 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(methylamino)butan-2-one
PubChem CID121399535
Molecular FormulaC5H8F3NO
Molecular Weight155.12 g/mol
Exact Mass155.06
IUPAC Name4,4,4-trifluoro-3-(methylamino)butan-2-one
SMILESCNC(C(C)=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO/c1-3(10)4(9-2)5(6,7)8/h4,9H,1-2H3
InChIKeyKKSMFFYMYMPJQC-UHFFFAOYSA-N
XLogP0.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.12
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(methylamino)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-3-(methylamino)butan-2-one (CID 121399535) is 4,4,4-trifluoro-3-(methylamino)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-3-(methylamino)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-3-(methylamino)butan-2-one is CNC(C(C)=O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(methylamino)butan-2-one?
The InChIKey is KKSMFFYMYMPJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO/c1-3(10)4(9-2)5(6,7)8/h4,9H,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-(methylamino)butan-2-one?
4,4,4-trifluoro-3-(methylamino)butan-2-one has a molecular weight of 155.12 g/mol, XLogP of 0.73, 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-(methylamino)butan-2-one is sourced from PubChem (CID 121399535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).