1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one

C16H21BrFNO — CID 116611257

IUPAC1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1cccc(F)c1Br)C1CCCNC1
InChIInChI=1S/C16H21BrFNO/c1-16(2,12-6-4-8-19-10-12)14(20)9-11-5-3-7-13(18)15(11)17/h3,5,7,12,19H,4,6,8-10H2,1-2H3
InChIKeyWVGDVPQGELBGRC-UHFFFAOYSA-N
MW342.25 g/mol
LogP3.73
Rot. Bonds4

About 1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one

1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one (PubChem CID 116611257) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
PubChem CID116611257
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1cccc(F)c1Br)C1CCCNC1
InChIInChI=1S/C16H21BrFNO/c1-16(2,12-6-4-8-19-10-12)14(20)9-11-5-3-7-13(18)15(11)17/h3,5,7,12,19H,4,6,8-10H2,1-2H3
InChIKeyWVGDVPQGELBGRC-UHFFFAOYSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611174
1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611258
1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611204
1-(4-chloro-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 107890407
1-(2-chloro-3-fluorophenyl)-2-piperidin-3-ylpropan-2-ol
CID 112652978
N-(2-fluorophenyl)-2-methyl-2-piperidin-3-ylpropanamide
CID 83031990
1-(7-fluoro-1-benzofuran-2-yl)-2-methyl-2-piperidin-3-ylpropan-1-one
CID 114737366
2-methyl-1-(3-methylphenyl)-2-piperidin-3-ylpropan-1-one
CID 116611171
1-(2,3-difluoro-4-methylphenyl)-2-methyl-2-piperidin-3-ylpropan-1-one
CID 107515011
1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperidin-3-ylpropan-1-one
CID 116611168
2-bromo-3-fluoro-N-methyl-N-(piperidin-3-ylmethyl)benzamide
CID 106627953
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611187

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one (CID 116611257) is 1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one is CC(C)(C(=O)Cc1cccc(F)c1Br)C1CCCNC1.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The InChIKey is WVGDVPQGELBGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c1-16(2,12-6-4-8-19-10-12)14(20)9-11-5-3-7-13(18)15(11)17/h3,5,7,12,19H,4,6,8-10H2,1-2H3.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one has a molecular weight of 342.25 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one is sourced from PubChem (CID 116611257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).