2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one

C21H18F2O — CID 3564829

IUPAC2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1CC(=Cc2ccc(F)cc2)C(=O)C(=Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H18F2O/c1-14-10-17(12-15-2-6-19(22)7-3-15)21(24)18(11-14)13-16-4-8-20(23)9-5-16/h2-9,12-14H,10-11H2,1H3
InChIKeyZHDAXGCYNXSIAE-UHFFFAOYSA-N
MW324.37 g/mol
LogP5.43
Rot. Bonds2

About 2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one

2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one (PubChem CID 3564829) has the molecular formula C21H18F2O and a molecular weight of 324.37 g/mol. Its IUPAC name is 2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
PubChem CID3564829
Molecular FormulaC21H18F2O
Molecular Weight324.37 g/mol
Exact Mass324.13
IUPAC Name2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1CC(=Cc2ccc(F)cc2)C(=O)C(=Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H18F2O/c1-14-10-17(12-15-2-6-19(22)7-3-15)21(24)18(11-14)13-16-4-8-20(23)9-5-16/h2-9,12-14H,10-11H2,1H3
InChIKeyZHDAXGCYNXSIAE-UHFFFAOYSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one
CID 6303931
(2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2331629
(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 17370191
(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 7064602
(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one
CID 2304864
(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one
CID 6308455
3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one
CID 3564828
(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
CID 6379368
methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate
CID 2444541
4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one
CID 73243791
(2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one
CID 98392647
(3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 7007670

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of 2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one (CID 3564829) is 2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for 2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one is CC1CC(=Cc2ccc(F)cc2)C(=O)C(=Cc2ccc(F)cc2)C1.
What is the InChIKey of 2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is ZHDAXGCYNXSIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O/c1-14-10-17(12-15-2-6-19(22)7-3-15)21(24)18(11-14)13-16-4-8-20(23)9-5-16/h2-9,12-14H,10-11H2,1H3.
What are the key properties of 2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one?
2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one has a molecular weight of 324.37 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 3564829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).