(E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one

C10H14F3NO — CID 6372485

IUPAC(E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-8(10(11,12)13)7-9(15)14-5-3-2-4-6-14/h7H,2-6H2,1H3/b8-7+
InChIKeyCMICLHNTUULKJB-BQYQJAHWSA-N
MW221.22 g/mol
LogP2.51
Rot. Bonds1

About (E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one

(E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one (PubChem CID 6372485) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one
PubChem CID6372485
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name(E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-8(10(11,12)13)7-9(15)14-5-3-2-4-6-14/h7H,2-6H2,1H3/b8-7+
InChIKeyCMICLHNTUULKJB-BQYQJAHWSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one (CID 6372485) is (E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one is C/C(=C\C(=O)N1CCCCC1)C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one?
The InChIKey is CMICLHNTUULKJB-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-8(10(11,12)13)7-9(15)14-5-3-2-4-6-14/h7H,2-6H2,1H3/b8-7+.
What are the key properties of (E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one?
(E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one has a molecular weight of 221.22 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 6372485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).