(2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one

C11H14F3NO2 — CID 91927188

IUPAC(2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one
SMILESCN(C)/C=C1\CCCC(C(=O)C(F)(F)F)C1=O
InChIInChI=1S/C11H14F3NO2/c1-15(2)6-7-4-3-5-8(9(7)16)10(17)11(12,13)14/h6,8H,3-5H2,1-2H3/b7-6+
InChIKeyKPSZUCBQAYFOAY-VOTSOKGWSA-N
MW249.23 g/mol
LogP1.93
Rot. Bonds2

About (2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one

(2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one (PubChem CID 91927188) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is (2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one
PubChem CID91927188
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name(2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one
SMILESCN(C)/C=C1\CCCC(C(=O)C(F)(F)F)C1=O
InChIInChI=1S/C11H14F3NO2/c1-15(2)6-7-4-3-5-8(9(7)16)10(17)11(12,13)14/h6,8H,3-5H2,1-2H3/b7-6+
InChIKeyKPSZUCBQAYFOAY-VOTSOKGWSA-N
XLogP1.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The IUPAC name of (2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one (CID 91927188) is (2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one.
What is the SMILES notation for (2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The canonical SMILES for (2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one is CN(C)/C=C1\CCCC(C(=O)C(F)(F)F)C1=O.
What is the InChIKey of (2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The InChIKey is KPSZUCBQAYFOAY-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-15(2)6-7-4-3-5-8(9(7)16)10(17)11(12,13)14/h6,8H,3-5H2,1-2H3/b7-6+.
What are the key properties of (2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
(2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one has a molecular weight of 249.23 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(dimethylaminomethylidene)-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one is sourced from PubChem (CID 91927188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).