1,1,1-trifluoro-4-(methylamino)but-3-en-2-one

C5H6F3NO — CID 4143957

IUPAC1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
SMILESCNC=CC(=O)C(F)(F)F
InChIInChI=1S/C5H6F3NO/c1-9-3-2-4(10)5(6,7)8/h2-3,9H,1H3
InChIKeyKZDZWARFROOLHN-UHFFFAOYSA-N
MW153.10 g/mol
LogP0.85
Rot. Bonds2

About 1,1,1-trifluoro-4-(methylamino)but-3-en-2-one

1,1,1-trifluoro-4-(methylamino)but-3-en-2-one (PubChem CID 4143957) has the molecular formula C5H6F3NO and a molecular weight of 153.10 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(methylamino)but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
PubChem CID4143957
Molecular FormulaC5H6F3NO
Molecular Weight153.10 g/mol
Exact Mass153.04
IUPAC Name1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
SMILESCNC=CC(=O)C(F)(F)F
InChIInChI=1S/C5H6F3NO/c1-9-3-2-4(10)5(6,7)8/h2-3,9H,1H3
InChIKeyKZDZWARFROOLHN-UHFFFAOYSA-N
XLogP0.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.10
LogP ≤ 50.85
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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Related Compounds

4-Hydroxypyridine
CID 12290
(3E)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 2063589
(3E)-4-(dimethylamino)-1,1,1-trifluoro-3-buten-2-one
CID 2779437
4-Amino-1,1,1-trifluorobut-3-en-2-one
CID 5709092
(3E)-1,1,1-Trifluoro-4-(methylamino)but-3-EN-2-one
CID 2303875
methyl b-(N-ethyl) aminovinyl ketone
CID 10678206
(E)-4-Methylamino-but-3-en-2-one
CID 13010871
3-Buten-2-one, 4-(methylamino)-, (Z)-
CID 23278647
2-Fluoropyridin-4-ol
CID 2762834
2-(Trifluoromethoxy)pyridin-4-ol
CID 130088835
3-Buten-2-one, 4-amino-1,1,1-trifluoro-, (3Z)-
CID 2779442
(E)-4-(tert-butylamino)-1,1,1-trifluorobut-3-en-2-one
CID 2337448

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(methylamino)but-3-en-2-one (CID 4143957) is 1,1,1-trifluoro-4-(methylamino)but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(methylamino)but-3-en-2-one is CNC=CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
The InChIKey is KZDZWARFROOLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO/c1-9-3-2-4(10)5(6,7)8/h2-3,9H,1H3.
What are the key properties of 1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
1,1,1-trifluoro-4-(methylamino)but-3-en-2-one has a molecular weight of 153.10 g/mol, XLogP of 0.85, 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-4-(methylamino)but-3-en-2-one is sourced from PubChem (CID 4143957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).