2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one

C17H15F3O2 — CID 2760402

IUPAC2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one
SMILESO=C1C(=CC=Cc2ccccc2)CCCC1C(=O)C(F)(F)F
InChIInChI=1S/C17H15F3O2/c18-17(19,20)16(22)14-11-5-10-13(15(14)21)9-4-8-12-6-2-1-3-7-12/h1-4,6-9,14H,5,10-11H2
InChIKeySSPFXIJJKPIGTK-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.13
Rot. Bonds3

About 2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one

2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one (PubChem CID 2760402) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one
PubChem CID2760402
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one
SMILESO=C1C(=CC=Cc2ccccc2)CCCC1C(=O)C(F)(F)F
InChIInChI=1S/C17H15F3O2/c18-17(19,20)16(22)14-11-5-10-13(15(14)21)9-4-8-12-6-2-1-3-7-12/h1-4,6-9,14H,5,10-11H2
InChIKeySSPFXIJJKPIGTK-UHFFFAOYSA-N
XLogP4.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one
CID 92533937
2,5-dicinnamylidenecyclopentan-1-one
CID 2806566
(2Z,5E)-2,5-bis[(Z)-3-phenylprop-2-enylidene]cyclopentan-1-one
CID 42545090
(NZ)-N-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]cyclohexylidene]hydroxylamine
CID 6376016
(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
CID 98060988
(1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204723
(2E)-2-(dimethylaminomethylidene)-5-(2,2,2-trifluoroacetyl)cyclopentan-1-one
CID 91927246
(2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one
CID 13468366
(3E)-3-[(E)-3-(furan-2-yl)prop-2-enylidene]-N-methyl-2-oxo-N-prop-2-enylcyclohexane-1-carboxamide
CID 101108133
[(E)-3-cyclohexylideneprop-1-enyl]benzene
CID 10878135
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one
CID 101120423
trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one
CID 98107848

Frequently Asked Questions

What is the IUPAC name of 2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The IUPAC name of 2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one (CID 2760402) is 2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one.
What is the SMILES notation for 2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The canonical SMILES for 2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one is O=C1C(=CC=Cc2ccccc2)CCCC1C(=O)C(F)(F)F.
What is the InChIKey of 2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The InChIKey is SSPFXIJJKPIGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2/c18-17(19,20)16(22)14-11-5-10-13(15(14)21)9-4-8-12-6-2-1-3-7-12/h1-4,6-9,14H,5,10-11H2.
What are the key properties of 2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one has a molecular weight of 308.30 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one is sourced from PubChem (CID 2760402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).