3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one

C20H18F2NO+ — CID 3564828

IUPAC3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one
SMILESC[NH+]1CC(=Cc2ccc(F)cc2)C(=O)C(=Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H17F2NO/c1-23-12-16(10-14-2-6-18(21)7-3-14)20(24)17(13-23)11-15-4-8-19(22)9-5-15/h2-11H,12-13H2,1H3/p+1
InChIKeySXSZQZYFQPCCNH-UHFFFAOYSA-O
MW326.37 g/mol
LogP2.53
Rot. Bonds2

About 3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one

3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one (PubChem CID 3564828) has the molecular formula C20H18F2NO+ and a molecular weight of 326.37 g/mol. Its IUPAC name is 3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one
PubChem CID3564828
Molecular FormulaC20H18F2NO+
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one
SMILESC[NH+]1CC(=Cc2ccc(F)cc2)C(=O)C(=Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H17F2NO/c1-23-12-16(10-14-2-6-18(21)7-3-14)20(24)17(13-23)11-15-4-8-19(22)9-5-15/h2-11H,12-13H2,1H3/p+1
InChIKeySXSZQZYFQPCCNH-UHFFFAOYSA-O
XLogP2.53
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
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

N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
CID 2415957
(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one
CID 6308455
2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3564829
(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7276934
(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7789023
(3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 7007670
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 134814020
(4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione
CID 7373434
2-[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 54228214
(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one
CID 2427469
(2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one
CID 98392647
(3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one
CID 2393132

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one?
The IUPAC name of 3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one (CID 3564828) is 3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one.
What is the SMILES notation for 3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one?
The canonical SMILES for 3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one is C[NH+]1CC(=Cc2ccc(F)cc2)C(=O)C(=Cc2ccc(F)cc2)C1.
What is the InChIKey of 3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one?
The InChIKey is SXSZQZYFQPCCNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17F2NO/c1-23-12-16(10-14-2-6-18(21)7-3-14)20(24)17(13-23)11-15-4-8-19(22)9-5-15/h2-11H,12-13H2,1H3/p+1.
What are the key properties of 3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one?
3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one has a molecular weight of 326.37 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one is sourced from PubChem (CID 3564828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).