1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one

C16H21BrFNO — CID 116594286

IUPAC1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one
SMILESCC(CC(=O)Cc1ccc(F)cc1Br)C1CCCNC1
InChIInChI=1S/C16H21BrFNO/c1-11(13-3-2-6-19-10-13)7-15(20)8-12-4-5-14(18)9-16(12)17/h4-5,9,11,13,19H,2-3,6-8,10H2,1H3
InChIKeyKLZPKHXIVDGFEH-UHFFFAOYSA-N
MW342.25 g/mol
LogP3.73
Rot. Bonds5

About 1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one

1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one (PubChem CID 116594286) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one
PubChem CID116594286
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one
SMILESCC(CC(=O)Cc1ccc(F)cc1Br)C1CCCNC1
InChIInChI=1S/C16H21BrFNO/c1-11(13-3-2-6-19-10-13)7-15(20)8-12-4-5-14(18)9-16(12)17/h4-5,9,11,13,19H,2-3,6-8,10H2,1H3
InChIKeyKLZPKHXIVDGFEH-UHFFFAOYSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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-chloro-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one
CID 103042622
4-piperidin-3-yl-1-(4-propan-2-ylphenyl)pentan-2-one
CID 116594441
N-(2,4-difluorophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119673275
1-(2-bromo-4-fluorophenyl)-4-methylhexan-2-one
CID 114967996
1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one
CID 106764052
N-[4-fluoro-2-(4-fluorophenyl)phenyl]-3-piperidin-3-ylbutanamide
CID 119771660
1-(2-bromo-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116605919
N-[(4-fluorophenyl)methyl]-N-methyl-3-piperidin-3-ylbutanamide
CID 81049753
N-ethyl-N-(4-fluorophenyl)-3-piperidin-3-ylbutanamide
CID 81048284
N-(3-fluorophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119671066
1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119887880
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-piperidin-3-ylbutanamide
CID 119695812

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one (CID 116594286) is 1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one is CC(CC(=O)Cc1ccc(F)cc1Br)C1CCCNC1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one?
The InChIKey is KLZPKHXIVDGFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c1-11(13-3-2-6-19-10-13)7-15(20)8-12-4-5-14(18)9-16(12)17/h4-5,9,11,13,19H,2-3,6-8,10H2,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one?
1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one has a molecular weight of 342.25 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one is sourced from PubChem (CID 116594286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).