1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one

C12H13BrFNO — CID 104779274

IUPAC1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one
SMILESCC1CN(c2ccc(F)c(Br)c2)CCC1=O
InChIInChI=1S/C12H13BrFNO/c1-8-7-15(5-4-12(8)16)9-2-3-11(14)10(13)6-9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyQGNPXWMSXOZYRE-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.00
Rot. Bonds1

About 1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one

1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one (PubChem CID 104779274) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one
PubChem CID104779274
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one
SMILESCC1CN(c2ccc(F)c(Br)c2)CCC1=O
InChIInChI=1S/C12H13BrFNO/c1-8-7-15(5-4-12(8)16)9-2-3-11(14)10(13)6-9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyQGNPXWMSXOZYRE-UHFFFAOYSA-N
XLogP3.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluoro-3-methoxyphenyl)-3-methylpiperidin-4-one
CID 114839933
1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one
CID 107574812
1-(3-bromo-4-fluorophenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 103500329
3-[3-fluoro-4-(3-methyl-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 140974557
1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one
CID 107790968
1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one
CID 107636204
[1-(3-bromo-4-fluorophenyl)pyrrolidin-3-yl]methanol
CID 104781713
1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one
CID 62915589
1-(3-bromo-4-fluorophenyl)azepan-2-one
CID 104779696
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715381
1-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylpiperidin-4-one
CID 133497405
1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 104781748

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one (CID 104779274) is 1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one is CC1CN(c2ccc(F)c(Br)c2)CCC1=O.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one?
The InChIKey is QGNPXWMSXOZYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-8-7-15(5-4-12(8)16)9-2-3-11(14)10(13)6-9/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one?
1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one has a molecular weight of 286.14 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one is sourced from PubChem (CID 104779274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).