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

C5H6F3NO — CID 23245239

IUPAC(Z)-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
SMILESCN/C=C\C(=O)C(F)(F)F
InChIInChI=1S/C5H6F3NO/c1-9-3-2-4(10)5(6,7)8/h2-3,9H,1H3/b3-2-
InChIKeyKZDZWARFROOLHN-IHWYPQMZSA-N
MW153.10 g/mol
LogP0.85
Rot. Bonds2

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

(Z)-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one (PubChem CID 23245239) has the molecular formula C5H6F3NO and a molecular weight of 153.10 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
PubChem CID23245239
Molecular FormulaC5H6F3NO
Molecular Weight153.10 g/mol
Exact Mass153.04
IUPAC Name(Z)-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
SMILESCN/C=C\C(=O)C(F)(F)F
InChIInChI=1S/C5H6F3NO/c1-9-3-2-4(10)5(6,7)8/h2-3,9H,1H3/b3-2-
InChIKeyKZDZWARFROOLHN-IHWYPQMZSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one (CID 23245239) is (Z)-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one is CN/C=C\C(=O)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
The InChIKey is KZDZWARFROOLHN-IHWYPQMZSA-N. The full InChI is InChI=1S/C5H6F3NO/c1-9-3-2-4(10)5(6,7)8/h2-3,9H,1H3/b3-2-.
What are the key properties of (Z)-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
(Z)-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 (Z)-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one is sourced from PubChem (CID 23245239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).