1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one

C11H13BrFNO — CID 116561217

IUPAC1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one
SMILESCNCCC(=O)Cc1ccc(Br)cc1F
InChIInChI=1S/C11H13BrFNO/c1-14-5-4-10(15)6-8-2-3-9(12)7-11(8)13/h2-3,7,14H,4-6H2,1H3
InChIKeyNMERXOZHIZTCAO-UHFFFAOYSA-N
MW274.13 g/mol
LogP2.31
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one

1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one (PubChem CID 116561217) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one
PubChem CID116561217
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one
SMILESCNCCC(=O)Cc1ccc(Br)cc1F
InChIInChI=1S/C11H13BrFNO/c1-14-5-4-10(15)6-8-2-3-9(12)7-11(8)13/h2-3,7,14H,4-6H2,1H3
InChIKeyNMERXOZHIZTCAO-UHFFFAOYSA-N
XLogP2.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one
CID 116561127
2-(4-bromo-2-fluorophenyl)-N-methylacetamide
CID 71270704
1-(4-bromo-2-fluorophenyl)-3-(2,5-dimethylphenyl)propan-2-one
CID 114968486
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177
1-(4-bromo-2-fluorophenyl)-3-(2-bromophenyl)propan-2-one
CID 63410152
1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
CID 43438813
2-(4-bromo-2-fluorophenyl)acetyl iodide
CID 90435604
1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-fluorophenyl)propan-2-one
CID 63410407
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one
CID 62963334
3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 116560259
3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one
CID 116551805

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one (CID 116561217) is 1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one is CNCCC(=O)Cc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one?
The InChIKey is NMERXOZHIZTCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO/c1-14-5-4-10(15)6-8-2-3-9(12)7-11(8)13/h2-3,7,14H,4-6H2,1H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one?
1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one has a molecular weight of 274.13 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one is sourced from PubChem (CID 116561217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).