(2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one

C22H21F2NO2 — CID 137193429

IUPAC(2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(/O)c2ccccc2F)/C(=N/Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H21F2NO2/c1-22(2)11-18(25-13-14-7-9-15(23)10-8-14)20(19(26)12-22)21(27)16-5-3-4-6-17(16)24/h3-10,27H,11-13H2,1-2H3/b21-20+,25-18+
InChIKeyFKCFMVAUFBTABK-XZDRNFIJSA-N
MW369.41 g/mol
LogP5.26
Rot. Bonds3

About (2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one

(2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one (PubChem CID 137193429) has the molecular formula C22H21F2NO2 and a molecular weight of 369.41 g/mol. Its IUPAC name is (2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one
PubChem CID137193429
Molecular FormulaC22H21F2NO2
Molecular Weight369.41 g/mol
Exact Mass369.15
IUPAC Name(2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(/O)c2ccccc2F)/C(=N/Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H21F2NO2/c1-22(2)11-18(25-13-14-7-9-15(23)10-8-14)20(19(26)12-22)21(27)16-5-3-4-6-17(16)24/h3-10,27H,11-13H2,1-2H3/b21-20+,25-18+
InChIKeyFKCFMVAUFBTABK-XZDRNFIJSA-N
XLogP5.26
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.41
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one (CID 137193429) is (2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one is CC1(C)CC(=O)C(=C(/O)c2ccccc2F)/C(=N/Cc2ccc(F)cc2)C1.
What is the InChIKey of (2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one?
The InChIKey is FKCFMVAUFBTABK-XZDRNFIJSA-N. The full InChI is InChI=1S/C22H21F2NO2/c1-22(2)11-18(25-13-14-7-9-15(23)10-8-14)20(19(26)12-22)21(27)16-5-3-4-6-17(16)24/h3-10,27H,11-13H2,1-2H3/b21-20+,25-18+.
What are the key properties of (2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one?
(2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one has a molecular weight of 369.41 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-fluorophenyl)-hydroxymethylidene]-3-[(4-fluorophenyl)methylimino]-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 137193429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).