1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one

C6H8F3NO — CID 130564994

IUPAC1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one
SMILESC=C(C(=O)CNC)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-4(6(7,8)9)5(11)3-10-2/h10H,1,3H2,2H3
InChIKeyPFVAZBABHFDMCZ-UHFFFAOYSA-N
MW167.13 g/mol
LogP0.89
Rot. Bonds3

About 1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one

1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one (PubChem CID 130564994) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one.

Molecular Properties

Compound Name1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one
PubChem CID130564994
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one
SMILESC=C(C(=O)CNC)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-4(6(7,8)9)5(11)3-10-2/h10H,1,3H2,2H3
InChIKeyPFVAZBABHFDMCZ-UHFFFAOYSA-N
XLogP0.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-Difluoro-1-(methylamino)pent-4-en-2-one
CID 91024505
4-(Trifluoromethyl)-1,2-dihydropyrrol-3-one
CID 151576674
4-(Difluoromethyl)-1,2-dihydropyrrol-3-one
CID 173379153
(Z)-4-fluoro-3-(methylaminomethyl)but-3-en-2-one
CID 174009816
3-Fluoro-1-(methylamino)but-3-en-2-one
CID 174246924
3-Methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
CID 116588575
3-Methyl-1-(methylamino)but-3-en-2-one
CID 116553742
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 1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one?
The IUPAC name of 1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one (CID 130564994) is 1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one.
What is the SMILES notation for 1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one?
The canonical SMILES for 1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one is C=C(C(=O)CNC)C(F)(F)F.
What is the InChIKey of 1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one?
The InChIKey is PFVAZBABHFDMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-4(6(7,8)9)5(11)3-10-2/h10H,1,3H2,2H3.
What are the key properties of 1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one?
1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one has a molecular weight of 167.13 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(trifluoromethyl)but-3-en-2-one is sourced from PubChem (CID 130564994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).