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

C7H11F3N2O — CID 144653049

IUPAC3-(methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
SMILESC=C(NC)C(=O)CNCC(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-5(11-2)6(13)3-12-4-7(8,9)10/h11-12H,1,3-4H2,2H3
InChIKeyUBUNZZHNQGMODF-UHFFFAOYSA-N
MW196.17 g/mol
LogP0.44
Rot. Bonds5

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

3-(methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one (PubChem CID 144653049) has the molecular formula C7H11F3N2O and a molecular weight of 196.17 g/mol. Its IUPAC name is 3-(methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
PubChem CID144653049
Molecular FormulaC7H11F3N2O
Molecular Weight196.17 g/mol
Exact Mass196.08
IUPAC Name3-(methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
SMILESC=C(NC)C(=O)CNCC(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-5(11-2)6(13)3-12-4-7(8,9)10/h11-12H,1,3-4H2,2H3
InChIKeyUBUNZZHNQGMODF-UHFFFAOYSA-N
XLogP0.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]but-3-en-2-one
CID 156092850
(Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one
CID 170238984
3-(Ethylamino)but-3-en-2-one
CID 88251365
2-[(3-Amino-2-oxobut-3-enyl)amino]acetonitrile
CID 174362518
3-(Propylamino)but-3-en-2-one
CID 145510747

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one?
The IUPAC name of 3-(methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one (CID 144653049) is 3-(methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one.
What is the SMILES notation for 3-(methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one?
The canonical SMILES for 3-(methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one is C=C(NC)C(=O)CNCC(F)(F)F.
What is the InChIKey of 3-(methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one?
The InChIKey is UBUNZZHNQGMODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O/c1-5(11-2)6(13)3-12-4-7(8,9)10/h11-12H,1,3-4H2,2H3.
What are the key properties of 3-(methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one?
3-(methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one has a molecular weight of 196.17 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(2,2,2-trifluoroethylamino)but-3-en-2-one is sourced from PubChem (CID 144653049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).