3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one

C11H13BrFNO — CID 116560259

IUPAC3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one
SMILESCC(C)(N)C(=O)Cc1ccc(Br)cc1F
InChIInChI=1S/C11H13BrFNO/c1-11(2,14)10(15)5-7-3-4-8(12)6-9(7)13/h3-4,6H,5,14H2,1-2H3
InChIKeyFDBXOGNKXIMUNL-UHFFFAOYSA-N
MW274.13 g/mol
LogP2.44
Rot. Bonds3

About 3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one

3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one (PubChem CID 116560259) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is 3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one
PubChem CID116560259
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one
SMILESCC(C)(N)C(=O)Cc1ccc(Br)cc1F
InChIInChI=1S/C11H13BrFNO/c1-11(2,14)10(15)5-7-3-4-8(12)6-9(7)13/h3-4,6H,5,14H2,1-2H3
InChIKeyFDBXOGNKXIMUNL-UHFFFAOYSA-N
XLogP2.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one
CID 62963334
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2-(4-bromo-2-fluorophenyl)acetyl iodide
CID 90435604
3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one
CID 116551805
2-(4-bromo-2-fluorophenyl)-N-methylacetamide
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CID 116576707
2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanamide
CID 61219784
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
1-(4-bromo-2-fluorophenyl)-2-(4-bromophenyl)propan-2-amine
CID 55187150
1-(4-chloro-2-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446096
2-(4-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethanone
CID 105090766
2-(4-bromo-2-fluorophenyl)-1-(5-methylthiophen-2-yl)ethanone
CID 114968514

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one?
The IUPAC name of 3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one (CID 116560259) is 3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one is CC(C)(N)C(=O)Cc1ccc(Br)cc1F.
What is the InChIKey of 3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one?
The InChIKey is FDBXOGNKXIMUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO/c1-11(2,14)10(15)5-7-3-4-8(12)6-9(7)13/h3-4,6H,5,14H2,1-2H3.
What are the key properties of 3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one?
3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one has a molecular weight of 274.13 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one is sourced from PubChem (CID 116560259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).