(3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one

C13H12BrF2NO — CID 126661492

IUPAC(3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one
SMILESCc1c(Br)cc(F)c(F)c1/C=C1\CCCNC1=O
InChIInChI=1S/C13H12BrF2NO/c1-7-9(12(16)11(15)6-10(7)14)5-8-3-2-4-17-13(8)18/h5-6H,2-4H2,1H3,(H,17,18)/b8-5+
InChIKeyAAZWDAZCZPVADF-VMPITWQZSA-N
MW316.15 g/mol
LogP3.33
Rot. Bonds1

About (3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one

(3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one (PubChem CID 126661492) has the molecular formula C13H12BrF2NO and a molecular weight of 316.15 g/mol. Its IUPAC name is (3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one
PubChem CID126661492
Molecular FormulaC13H12BrF2NO
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name(3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one
SMILESCc1c(Br)cc(F)c(F)c1/C=C1\CCCNC1=O
InChIInChI=1S/C13H12BrF2NO/c1-7-9(12(16)11(15)6-10(7)14)5-8-3-2-4-17-13(8)18/h5-6H,2-4H2,1H3,(H,17,18)/b8-5+
InChIKeyAAZWDAZCZPVADF-VMPITWQZSA-N
XLogP3.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_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 (3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one?
The IUPAC name of (3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one (CID 126661492) is (3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one?
The canonical SMILES for (3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one is Cc1c(Br)cc(F)c(F)c1/C=C1\CCCNC1=O.
What is the InChIKey of (3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one?
The InChIKey is AAZWDAZCZPVADF-VMPITWQZSA-N. The full InChI is InChI=1S/C13H12BrF2NO/c1-7-9(12(16)11(15)6-10(7)14)5-8-3-2-4-17-13(8)18/h5-6H,2-4H2,1H3,(H,17,18)/b8-5+.
What are the key properties of (3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one?
(3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one has a molecular weight of 316.15 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(5-bromo-2,3-difluoro-6-methylphenyl)methylidene]piperidin-2-one is sourced from PubChem (CID 126661492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).