(3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one

C8H10F3NO — CID 10774144

IUPAC(3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one
SMILESCN1CCC/C(=C\C(F)(F)F)C1=O
InChIInChI=1S/C8H10F3NO/c1-12-4-2-3-6(7(12)13)5-8(9,10)11/h5H,2-4H2,1H3/b6-5+
InChIKeyLALANJQVSPFJFC-AATRIKPKSA-N
MW193.17 g/mol
LogP1.73
Rot. Bonds

About (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one

(3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one (PubChem CID 10774144) has the molecular formula C8H10F3NO and a molecular weight of 193.17 g/mol. Its IUPAC name is (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one.

Molecular Properties

Compound Name(3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one
PubChem CID10774144
Molecular FormulaC8H10F3NO
Molecular Weight193.17 g/mol
Exact Mass193.07
IUPAC Name(3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one
SMILESCN1CCC/C(=C\C(F)(F)F)C1=O
InChIInChI=1S/C8H10F3NO/c1-12-4-2-3-6(7(12)13)5-8(9,10)11/h5H,2-4H2,1H3/b6-5+
InChIKeyLALANJQVSPFJFC-AATRIKPKSA-N
XLogP1.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 51.73
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 (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one?
The IUPAC name of (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one (CID 10774144) is (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one.
What is the SMILES notation for (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one?
The canonical SMILES for (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one is CN1CCC/C(=C\C(F)(F)F)C1=O.
What is the InChIKey of (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one?
The InChIKey is LALANJQVSPFJFC-AATRIKPKSA-N. The full InChI is InChI=1S/C8H10F3NO/c1-12-4-2-3-6(7(12)13)5-8(9,10)11/h5H,2-4H2,1H3/b6-5+.
What are the key properties of (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one?
(3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one has a molecular weight of 193.17 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one is sourced from PubChem (CID 10774144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).