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

C11H13BrFNO — CID 106647287

IUPAC3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)c1cccc(Br)c1F
InChIInChI=1S/C11H13BrFNO/c1-6(7(2)14)11(15)8-4-3-5-9(12)10(8)13/h3-7H,14H2,1-2H3
InChIKeyGPNXWDLLEWPHDA-UHFFFAOYSA-N
MW274.13 g/mol
LogP2.75
Rot. Bonds3

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

3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one (PubChem CID 106647287) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is 3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one
PubChem CID106647287
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)c1cccc(Br)c1F
InChIInChI=1S/C11H13BrFNO/c1-6(7(2)14)11(15)8-4-3-5-9(12)10(8)13/h3-7H,14H2,1-2H3
InChIKeyGPNXWDLLEWPHDA-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(3-bromo-2-fluorophenyl)butan-1-one
CID 106647112
3-bromo-2-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 106544486
2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile
CID 107955977
1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 106647523
3-bromo-2-fluoro-N,N-dimethylbenzamide
CID 59375042
2-(3-bromo-2-fluorophenyl)-N,N-dimethyl-2-oxoacetamide
CID 175978103
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]propanoic acid
CID 107949095
1-(3-bromo-2-fluorophenyl)-2-ethoxypentan-1-one
CID 106644947
1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one
CID 106644954
3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one
CID 106647099
3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide
CID 107951282
(3-bromo-2-fluorophenyl)-(2,3-difluoro-4-methylphenyl)methanone
CID 114020633

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one?
The IUPAC name of 3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one (CID 106647287) is 3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one?
The canonical SMILES for 3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one is CC(N)C(C)C(=O)c1cccc(Br)c1F.
What is the InChIKey of 3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one?
The InChIKey is GPNXWDLLEWPHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO/c1-6(7(2)14)11(15)8-4-3-5-9(12)10(8)13/h3-7H,14H2,1-2H3.
What are the key properties of 3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one?
3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one has a molecular weight of 274.13 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one is sourced from PubChem (CID 106647287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).