(3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one

C9H12F3NO — CID 165477776

IUPAC(3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one
SMILESC/C=C1\CN(CC(F)(F)F)CCC1=O
InChIInChI=1S/C9H12F3NO/c1-2-7-5-13(4-3-8(7)14)6-9(10,11)12/h2H,3-6H2,1H3/b7-2+
InChIKeyGWTDKVOFMPENNQ-FARCUNLSSA-N
MW207.19 g/mol
LogP1.77
Rot. Bonds1

About (3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one

(3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one (PubChem CID 165477776) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is (3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one.

Molecular Properties

Compound Name(3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one
PubChem CID165477776
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name(3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one
SMILESC/C=C1\CN(CC(F)(F)F)CCC1=O
InChIInChI=1S/C9H12F3NO/c1-2-7-5-13(4-3-8(7)14)6-9(10,11)12/h2H,3-6H2,1H3/b7-2+
InChIKeyGWTDKVOFMPENNQ-FARCUNLSSA-N
XLogP1.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,2,5,6-Tetrahydro-1-methyl-3-pyridinyl)-1-propanone
CID 10176226
1-Methyl-1-(5-methyl-3-oxohex-4-en-1-yl)piperidin-1-ium iodide
CID 3024589
(E)-1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-methylpent-1-en-3-one
CID 44350038
(E)-2-methyl-1-(1-methylpiperidin-2-yl)pent-1-en-3-one
CID 44350050
2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
CID 21757417
2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one
CID 21757454
(E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one
CID 90209211
(E)-5-(3,3-difluoropiperidin-1-yl)pent-3-en-2-one
CID 90211808
(Z)-4-[(dimethylamino)methyl]-1,1,1,2,2-pentafluorohept-4-en-3-one
CID 91801576
1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one
CID 121429970
(E)-5-(3,3-difluoropiperidin-1-yl)pent-3-en-2-one;ethane
CID 144489371
(E)-6-(3,3-difluoropiperidin-1-yl)hex-4-en-3-one
CID 148105106

Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one?
The IUPAC name of (3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one (CID 165477776) is (3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one.
What is the SMILES notation for (3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one?
The canonical SMILES for (3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one is C/C=C1\CN(CC(F)(F)F)CCC1=O.
What is the InChIKey of (3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one?
The InChIKey is GWTDKVOFMPENNQ-FARCUNLSSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-2-7-5-13(4-3-8(7)14)6-9(10,11)12/h2H,3-6H2,1H3/b7-2+.
What are the key properties of (3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one?
(3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one has a molecular weight of 207.19 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-1-(2,2,2-trifluoroethyl)piperidin-4-one is sourced from PubChem (CID 165477776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).