3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one

C7H10F3NO — CID 116588575

IUPAC3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
SMILESC=C(C)C(=O)CNCC(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-5(2)6(12)3-11-4-7(8,9)10/h11H,1,3-4H2,2H3
InChIKeyGIPKWQXRHYVYMU-UHFFFAOYSA-N
MW181.16 g/mol
LogP1.28
Rot. Bonds4

About 3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one

3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one (PubChem CID 116588575) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
PubChem CID116588575
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
SMILESC=C(C)C(=O)CNCC(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-5(2)6(12)3-11-4-7(8,9)10/h11H,1,3-4H2,2H3
InChIKeyGIPKWQXRHYVYMU-UHFFFAOYSA-N
XLogP1.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 51.28
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

1-[(1-Fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one
CID 155037248
4-(Difluoromethyl)-1,2-dihydropyrrol-3-one
CID 173379153
(Z)-4-fluoro-3-(methylaminomethyl)but-3-en-2-one
CID 174009816
4-Methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one
CID 116588692
1-(Methylamino)-3-(trifluoromethyl)but-3-en-2-one
CID 130564994
3-Methyl-1-(propylamino)but-3-en-2-one
CID 54363141
3-Methyl-1-(methylamino)but-3-en-2-one
CID 116553742
1-(Butylamino)-3-methylbut-3-en-2-one
CID 123346111
Dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
CID 164883674
1-(Ethylamino)-3-methylbut-3-en-2-one
CID 116562524

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one (CID 116588575) is 3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one is C=C(C)C(=O)CNCC(F)(F)F.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one?
The InChIKey is GIPKWQXRHYVYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO/c1-5(2)6(12)3-11-4-7(8,9)10/h11H,1,3-4H2,2H3.
What are the key properties of 3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one?
3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one has a molecular weight of 181.16 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one is sourced from PubChem (CID 116588575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).