1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one

C13H15BrFNO — CID 177164898

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one
SMILESCC1CCCC(=O)N1Cc1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFNO/c1-9-3-2-4-13(17)16(9)8-10-7-11(14)5-6-12(10)15/h5-7,9H,2-4,8H2,1H3
InChIKeyNNPWQAOTAXYMOL-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.49
Rot. Bonds2

About 1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one

1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one (PubChem CID 177164898) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one
PubChem CID177164898
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one
SMILESCC1CCCC(=O)N1Cc1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFNO/c1-9-3-2-4-13(17)16(9)8-10-7-11(14)5-6-12(10)15/h5-7,9H,2-4,8H2,1H3
InChIKeyNNPWQAOTAXYMOL-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one (CID 177164898) is 1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one is CC1CCCC(=O)N1Cc1cc(Br)ccc1F.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one?
The InChIKey is NNPWQAOTAXYMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-9-3-2-4-13(17)16(9)8-10-7-11(14)5-6-12(10)15/h5-7,9H,2-4,8H2,1H3.
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one?
1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one has a molecular weight of 300.17 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one is sourced from PubChem (CID 177164898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).