1,1,1-trifluoro-3-(methylamino)butan-2-one

C5H8F3NO — CID 18721931

IUPAC1,1,1-trifluoro-3-(methylamino)butan-2-one
SMILESCNC(C)C(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO/c1-3(9-2)4(10)5(6,7)8/h3,9H,1-2H3
InChIKeyPDEAYFSASQKRJU-UHFFFAOYSA-N
MW155.12 g/mol
LogP0.73
Rot. Bonds2

About 1,1,1-trifluoro-3-(methylamino)butan-2-one

1,1,1-trifluoro-3-(methylamino)butan-2-one (PubChem CID 18721931) has the molecular formula C5H8F3NO and a molecular weight of 155.12 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(methylamino)butan-2-one
PubChem CID18721931
Molecular FormulaC5H8F3NO
Molecular Weight155.12 g/mol
Exact Mass155.06
IUPAC Name1,1,1-trifluoro-3-(methylamino)butan-2-one
SMILESCNC(C)C(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO/c1-3(9-2)4(10)5(6,7)8/h3,9H,1-2H3
InChIKeyPDEAYFSASQKRJU-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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Related Compounds

5,5-Difluoro-3-(methylamino)pentan-2-one
CID 59493768
2-Methylamino-3-butanone
CID 21639832
2-(Methylamino)pentan-3-one
CID 12247385
(3S)-3-(methylamino)butan-2-one
CID 29920158
1-(Propan-2-ylamino)butan-2-one
CID 83635313
3,3,3-trifluoro-2-oxo-N-propan-2-ylpropanamide
CID 19783041
N-(1,1,1-trifluoro-3-oxobutan-2-yl)acetamide
CID 19936520
1-Fluoro-3-(methylamino)pentan-2-one
CID 21137007
(2S)-2-(methylamino)propanoyl fluoride
CID 57602084
1,1,1-Trifluoro-3-(methylamino)propan-2-one
CID 59614911
N-(1-Methyl-2-oxopropyl)trifluoroacetamide
CID 64997358
2-(Methylamino)propanoyl fluoride
CID 76622877

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(methylamino)butan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(methylamino)butan-2-one (CID 18721931) is 1,1,1-trifluoro-3-(methylamino)butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(methylamino)butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(methylamino)butan-2-one is CNC(C)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(methylamino)butan-2-one?
The InChIKey is PDEAYFSASQKRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO/c1-3(9-2)4(10)5(6,7)8/h3,9H,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-(methylamino)butan-2-one?
1,1,1-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 1,1,1-trifluoro-3-(methylamino)butan-2-one is sourced from PubChem (CID 18721931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).