1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one

C16H21BrFNO — CID 116611174

IUPAC1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(F)c(Br)c1)C1CCCNC1
InChIInChI=1S/C16H21BrFNO/c1-16(2,12-4-3-7-19-10-12)15(20)9-11-5-6-14(18)13(17)8-11/h5-6,8,12,19H,3-4,7,9-10H2,1-2H3
InChIKeyQIZACIPCYVQBEW-UHFFFAOYSA-N
MW342.25 g/mol
LogP3.73
Rot. Bonds4

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

1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one (PubChem CID 116611174) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
PubChem CID116611174
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(F)c(Br)c1)C1CCCNC1
InChIInChI=1S/C16H21BrFNO/c1-16(2,12-4-3-7-19-10-12)15(20)9-11-5-6-14(18)13(17)8-11/h5-6,8,12,19H,3-4,7,9-10H2,1-2H3
InChIKeyQIZACIPCYVQBEW-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

Analyze 1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611258
1-(4-chloro-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 107890407
1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611257
1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611204
2-(3-bromo-4-fluorophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119553066
N-(4-bromo-3-fluorophenyl)-2-methyl-2-piperidin-3-ylpropanamide
CID 83032094
N-(2,5-difluorophenyl)-2-methyl-2-piperidin-3-ylpropanamide
CID 83198550
N-[(4-bromophenyl)methyl]-N,2-dimethyl-2-piperidin-3-ylpropanamide
CID 83034269
(3-bromo-4-fluorophenyl)-piperidin-3-ylmethanone
CID 79736726
1-cyclopentyl-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611207
4-[(3-bromo-4-fluorophenyl)methyl]azepane
CID 83262334
1-(2-fluoro-5-methylphenyl)-1-piperidin-3-ylethanol
CID 63586093

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one (CID 116611174) is 1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one is CC(C)(C(=O)Cc1ccc(F)c(Br)c1)C1CCCNC1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The InChIKey is QIZACIPCYVQBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c1-16(2,12-4-3-7-19-10-12)15(20)9-11-5-6-14(18)13(17)8-11/h5-6,8,12,19H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
1-(3-bromo-4-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-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one is sourced from PubChem (CID 116611174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).