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

C10H11BrFNO — CID 116551731

IUPAC3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one
SMILESCC(N)C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C10H11BrFNO/c1-6(13)10(14)5-7-2-3-9(12)8(11)4-7/h2-4,6H,5,13H2,1H3
InChIKeyOUEYSENVRMBZSH-UHFFFAOYSA-N
MW260.11 g/mol
LogP2.05
Rot. Bonds3

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

3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one (PubChem CID 116551731) has the molecular formula C10H11BrFNO and a molecular weight of 260.11 g/mol. Its IUPAC name is 3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one
PubChem CID116551731
Molecular FormulaC10H11BrFNO
Molecular Weight260.11 g/mol
Exact Mass259.00
IUPAC Name3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one
SMILESCC(N)C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C10H11BrFNO/c1-6(13)10(14)5-7-2-3-9(12)8(11)4-7/h2-4,6H,5,13H2,1H3
InChIKeyOUEYSENVRMBZSH-UHFFFAOYSA-N
XLogP2.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
CID 103042495
1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one
CID 114964774
1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one
CID 116708373
4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one
CID 116606300
(2S)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299748
(2R)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299762
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]propanoic acid
CID 119225524
2-(3-bromo-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78905509
1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one
CID 116708070
3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one
CID 116551805
N-(3-amino-4-methylpentyl)-2-(3-bromo-4-fluorophenyl)-N-methylacetamide;hydrochloride
CID 119659943
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one?
The IUPAC name of 3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one (CID 116551731) is 3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one.
What is the SMILES notation for 3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one?
The canonical SMILES for 3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one is CC(N)C(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one?
The InChIKey is OUEYSENVRMBZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO/c1-6(13)10(14)5-7-2-3-9(12)8(11)4-7/h2-4,6H,5,13H2,1H3.
What are the key properties of 3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one?
3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one has a molecular weight of 260.11 g/mol, XLogP of 2.05, 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-4-fluorophenyl)butan-2-one is sourced from PubChem (CID 116551731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).