bis(1-(methylamino)pent-3-en-2-one);trihydrofluoride

C12H25F3N2O2 — CID 173490988

IUPACbis(1-(methylamino)pent-3-en-2-one);trihydrofluoride
SMILESCC=CC(=O)CNC.CC=CC(=O)CNC.F.F.F
InChIInChI=1S/2C6H11NO.3FH/c2*1-3-4-6(8)5-7-2;;;/h2*3-4,7H,5H2,1-2H3;3*1H
InChIKeyCIUKFHNBMLWWMY-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.16
Rot. Bonds6

About bis(1-(methylamino)pent-3-en-2-one);trihydrofluoride

bis(1-(methylamino)pent-3-en-2-one);trihydrofluoride (PubChem CID 173490988) has the molecular formula C12H25F3N2O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is bis(1-(methylamino)pent-3-en-2-one);trihydrofluoride.

Molecular Properties

Compound Namebis(1-(methylamino)pent-3-en-2-one);trihydrofluoride
PubChem CID173490988
Molecular FormulaC12H25F3N2O2
Molecular Weight286.34 g/mol
Exact Mass286.19
IUPAC Namebis(1-(methylamino)pent-3-en-2-one);trihydrofluoride
SMILESCC=CC(=O)CNC.CC=CC(=O)CNC.F.F.F
InChIInChI=1S/2C6H11NO.3FH/c2*1-3-4-6(8)5-7-2;;;/h2*3-4,7H,5H2,1-2H3;3*1H
InChIKeyCIUKFHNBMLWWMY-UHFFFAOYSA-N
XLogP1.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 bis(1-(methylamino)pent-3-en-2-one);trihydrofluoride?
The IUPAC name of bis(1-(methylamino)pent-3-en-2-one);trihydrofluoride (CID 173490988) is bis(1-(methylamino)pent-3-en-2-one);trihydrofluoride.
What is the SMILES notation for bis(1-(methylamino)pent-3-en-2-one);trihydrofluoride?
The canonical SMILES for bis(1-(methylamino)pent-3-en-2-one);trihydrofluoride is CC=CC(=O)CNC.CC=CC(=O)CNC.F.F.F.
What is the InChIKey of bis(1-(methylamino)pent-3-en-2-one);trihydrofluoride?
The InChIKey is CIUKFHNBMLWWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11NO.3FH/c2*1-3-4-6(8)5-7-2;;;/h2*3-4,7H,5H2,1-2H3;3*1H.
What are the key properties of bis(1-(methylamino)pent-3-en-2-one);trihydrofluoride?
bis(1-(methylamino)pent-3-en-2-one);trihydrofluoride has a molecular weight of 286.34 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(methylamino)pent-3-en-2-one);trihydrofluoride is sourced from PubChem (CID 173490988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).