1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one

C12H13BrFNO — CID 24703202

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one
SMILESO=C1CCN(Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C12H13BrFNO/c13-10-1-2-12(14)9(7-10)8-15-5-3-11(16)4-6-15/h1-2,7H,3-6,8H2
InChIKeyNUELMJOBDHMOMG-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.75
Rot. Bonds2

About 1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one

1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one (PubChem CID 24703202) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one
PubChem CID24703202
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one
SMILESO=C1CCN(Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C12H13BrFNO/c13-10-1-2-12(14)9(7-10)8-15-5-3-11(16)4-6-15/h1-2,7H,3-6,8H2
InChIKeyNUELMJOBDHMOMG-UHFFFAOYSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one (CID 24703202) is 1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one is O=C1CCN(Cc2cc(Br)ccc2F)CC1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one?
The InChIKey is NUELMJOBDHMOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c13-10-1-2-12(14)9(7-10)8-15-5-3-11(16)4-6-15/h1-2,7H,3-6,8H2.
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one?
1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one has a molecular weight of 286.14 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-one is sourced from PubChem (CID 24703202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).