5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one

C12H15BrFNO — CID 115236526

IUPAC5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one
SMILESCC(=O)CCCNCc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO/c1-9(16)3-2-6-15-8-10-7-11(13)4-5-12(10)14/h4-5,7,15H,2-3,6,8H2,1H3
InChIKeyZRRQFTXPWIOFCW-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.05
Rot. Bonds6

About 5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one

5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one (PubChem CID 115236526) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one.

Molecular Properties

Compound Name5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one
PubChem CID115236526
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one
SMILESCC(=O)CCCNCc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO/c1-9(16)3-2-6-15-8-10-7-11(13)4-5-12(10)14/h4-5,7,15H,2-3,6,8H2,1H3
InChIKeyZRRQFTXPWIOFCW-UHFFFAOYSA-N
XLogP3.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(5-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287832
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine
CID 106122067
2-[(5-bromo-2-fluorophenyl)methylamino]-N-methylacetamide
CID 43214414
N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726559
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one
CID 115236437
5-[2-(2,5-difluorophenyl)ethylamino]pentan-2-one
CID 115236677
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113258310
N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 113222725
N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
CID 61168889
N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723390
methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate
CID 107737813

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one?
The IUPAC name of 5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one (CID 115236526) is 5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one.
What is the SMILES notation for 5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one?
The canonical SMILES for 5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one is CC(=O)CCCNCc1cc(Br)ccc1F.
What is the InChIKey of 5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one?
The InChIKey is ZRRQFTXPWIOFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-9(16)3-2-6-15-8-10-7-11(13)4-5-12(10)14/h4-5,7,15H,2-3,6,8H2,1H3.
What are the key properties of 5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one?
5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one has a molecular weight of 288.16 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one is sourced from PubChem (CID 115236526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).