1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one

C11H17F3N2O — CID 53396550

IUPAC1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one
SMILESCC(=CC(=O)C(F)(F)F)NC1CCN(C)CC1
InChIInChI=1S/C11H17F3N2O/c1-8(7-10(17)11(12,13)14)15-9-3-5-16(2)6-4-9/h7,9,15H,3-6H2,1-2H3
InChIKeyUWBIYVBCODAEDM-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.71
Rot. Bonds3

About 1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one

1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one (PubChem CID 53396550) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one
PubChem CID53396550
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one
SMILESCC(=CC(=O)C(F)(F)F)NC1CCN(C)CC1
InChIInChI=1S/C11H17F3N2O/c1-8(7-10(17)11(12,13)14)15-9-3-5-16(2)6-4-9/h7,9,15H,3-6H2,1-2H3
InChIKeyUWBIYVBCODAEDM-UHFFFAOYSA-N
XLogP1.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one (CID 53396550) is 1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one is CC(=CC(=O)C(F)(F)F)NC1CCN(C)CC1.
What is the InChIKey of 1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one?
The InChIKey is UWBIYVBCODAEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-8(7-10(17)11(12,13)14)15-9-3-5-16(2)6-4-9/h7,9,15H,3-6H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one?
1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one has a molecular weight of 250.26 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[(1-methylpiperidin-4-yl)amino]pent-3-en-2-one is sourced from PubChem (CID 53396550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).