(3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one

C19H18FNO — CID 110538840

IUPAC(3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one
SMILESO=C1CCN(Cc2ccccc2)C/C1=C\c1cccc(F)c1
InChIInChI=1S/C19H18FNO/c20-18-8-4-7-16(12-18)11-17-14-21(10-9-19(17)22)13-15-5-2-1-3-6-15/h1-8,11-12H,9-10,13-14H2/b17-11+
InChIKeyZRKCYGVNYVTTOF-GZTJUZNOSA-N
MW295.36 g/mol
LogP3.68
Rot. Bonds3

About (3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one

(3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one (PubChem CID 110538840) has the molecular formula C19H18FNO and a molecular weight of 295.36 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one
PubChem CID110538840
Molecular FormulaC19H18FNO
Molecular Weight295.36 g/mol
Exact Mass295.14
IUPAC Name(3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one
SMILESO=C1CCN(Cc2ccccc2)C/C1=C\c1cccc(F)c1
InChIInChI=1S/C19H18FNO/c20-18-8-4-7-16(12-18)11-17-14-21(10-9-19(17)22)13-15-5-2-1-3-6-15/h1-8,11-12H,9-10,13-14H2/b17-11+
InChIKeyZRKCYGVNYVTTOF-GZTJUZNOSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one (CID 110538840) is (3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one is O=C1CCN(Cc2ccccc2)C/C1=C\c1cccc(F)c1.
What is the InChIKey of (3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one?
The InChIKey is ZRKCYGVNYVTTOF-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H18FNO/c20-18-8-4-7-16(12-18)11-17-14-21(10-9-19(17)22)13-15-5-2-1-3-6-15/h1-8,11-12H,9-10,13-14H2/b17-11+.
What are the key properties of (3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one?
(3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one has a molecular weight of 295.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 110538840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).