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

C15H20BrFN2O — CID 116599131

IUPAC1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(F)cc1Br)N1CCNCC1
InChIInChI=1S/C15H20BrFN2O/c1-15(2,19-7-5-18-6-8-19)14(20)9-11-3-4-12(17)10-13(11)16/h3-4,10,18H,5-9H2,1-2H3
InChIKeyMTTLOOGAMGJCAQ-UHFFFAOYSA-N
MW343.24 g/mol
LogP2.38
Rot. Bonds4

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

1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one (PubChem CID 116599131) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
PubChem CID116599131
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(F)cc1Br)N1CCNCC1
InChIInChI=1S/C15H20BrFN2O/c1-15(2,19-7-5-18-6-8-19)14(20)9-11-3-4-12(17)10-13(11)16/h3-4,10,18H,5-9H2,1-2H3
InChIKeyMTTLOOGAMGJCAQ-UHFFFAOYSA-N
XLogP2.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-difluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 105412044
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047983
1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599184
1-(2,5-dichlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599238
1-(2-methoxyphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599315
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one
CID 79063196
2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 170456788
3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one
CID 116598686
N-(2-bromo-4,6-difluorophenyl)-2-methyl-2-piperazin-1-ylpropanamide
CID 80547613
1-(3-fluorophenyl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 116599252
1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599192
1-[1-(2,5-difluorophenyl)-2-methylpropan-2-yl]piperazine
CID 82298840

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one (CID 116599131) is 1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one is CC(C)(C(=O)Cc1ccc(F)cc1Br)N1CCNCC1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one?
The InChIKey is MTTLOOGAMGJCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c1-15(2,19-7-5-18-6-8-19)14(20)9-11-3-4-12(17)10-13(11)16/h3-4,10,18H,5-9H2,1-2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one?
1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one has a molecular weight of 343.24 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one is sourced from PubChem (CID 116599131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).