5,5-Dimethyl-3-{[3-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one

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Basic information

CAS: 100445-52-1
Standard SMILES: CC1(C)CC(=O)C=C(Nc2cccc(C(F)(F)F)c2)C1
InChIKey: MDYIVHKCHZGEHV-UHFFFAOYSA-N
Molecular formula: C15H16F3NO
Average molar mass: 283.29 g/mol
Monoisotopic mass: 283.11839862

Names & identifiers

Preferred name: 5,5-Dimethyl-3-{[3-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one
IUPAC: 5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one
English name: 5,5-Dimethyl-3-((3-(trifluoromethyl)phenyl)amino)cyclohex-2-en-1-one
Molecular formula: C15H16F3NO
Molecular weight: 283.29

Names & synonyms

100445-52-15,5-dimethyl-3-{[3-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one5,5-DIMETHYL-3-((3-(TRIFLUOROMETHYL)PHENYL)AMINO)CYCLOHEX-2-EN-1-ONEMLS001077189SMR0004729722-Cyclohexen-1-one, 5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]amino]-5,5-dimethyl-3-[[3-(trifluoromethyl)phenyl]amino]cyclohex-2-en-1-onecid_614722CHEMBL2144537SCHEMBL15992233BDBM69614

Show more names

5,5-Dimethyl-3-[[3-(trifluoromethyl)phenyl]amino]-2-cyclohexen-1-one

DTXSID101103684HMS2787O05AEA44552MFCD00128472STK794862AKOS001732922MS-9273DB-090810

Database identifiers

CAS: 100445-52-1
PubChem CID: 614722
DTXSID: DTXSID101103684
ChEMBL: CHEMBL2144537
Nikkaji: J1.316.885G

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 412

Experimental & physicochemical properties

Solubility24 [ug/mL] (The mean of the results at pH 7.4)

Related reactions

2 records

New reaction record

HRID 517177As productuspto-grants-2015_08

HRID 517178As reactantuspto-grants-2015_08

Compound notes

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