1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one

C13H15BrFNO — CID 104680265

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one
SMILESCC1CCCN(Cc2cc(F)cc(Br)c2)C1=O
InChIInChI=1S/C13H15BrFNO/c1-9-3-2-4-16(13(9)17)8-10-5-11(14)7-12(15)6-10/h5-7,9H,2-4,8H2,1H3
InChIKeyNPIVHWNHUSKWBJ-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.35
Rot. Bonds2

About 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one

1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one (PubChem CID 104680265) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one
PubChem CID104680265
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one
SMILESCC1CCCN(Cc2cc(F)cc(Br)c2)C1=O
InChIInChI=1S/C13H15BrFNO/c1-9-3-2-4-16(13(9)17)8-10-5-11(14)7-12(15)6-10/h5-7,9H,2-4,8H2,1H3
InChIKeyNPIVHWNHUSKWBJ-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 79697961
1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 79697963
1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 79705820
1-[(4-iodophenyl)methyl]-3-methylpiperidin-2-one
CID 104680275
1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane
CID 79706574
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3-methylpiperidin-2-one
CID 113440359
1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959990
1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione
CID 79697938
(3R)-1-(cyclopropylmethyl)-3-methylpiperidin-2-one
CID 163890114
methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673422
methyl (3S)-1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673936
1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine
CID 112747891

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one (CID 104680265) is 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one is CC1CCCN(Cc2cc(F)cc(Br)c2)C1=O.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one?
The InChIKey is NPIVHWNHUSKWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-9-3-2-4-16(13(9)17)8-10-5-11(14)7-12(15)6-10/h5-7,9H,2-4,8H2,1H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one?
1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one has a molecular weight of 300.17 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one is sourced from PubChem (CID 104680265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).