4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one

C13H17BrFNO — CID 116606300

IUPAC4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one
SMILESCC(C)C(N)CC(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrFNO/c1-8(2)13(16)7-10(17)5-9-3-4-12(15)11(14)6-9/h3-4,6,8,13H,5,7,16H2,1-2H3
InChIKeyVDKRUKXAZULTQI-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.07
Rot. Bonds5

About 4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one

4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one (PubChem CID 116606300) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one
PubChem CID116606300
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one
SMILESCC(C)C(N)CC(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrFNO/c1-8(2)13(16)7-10(17)5-9-3-4-12(15)11(14)6-9/h3-4,6,8,13H,5,7,16H2,1-2H3
InChIKeyVDKRUKXAZULTQI-UHFFFAOYSA-N
XLogP3.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one
CID 116551731
4-amino-1-(3-bromophenyl)-5-methylhexan-2-one
CID 116606363
N-(3-amino-4-methylpentyl)-2-(3-bromo-4-fluorophenyl)-N-methylacetamide;hydrochloride
CID 119659943
4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one
CID 116606295
4-amino-1-(4-iodophenyl)-5-methylhexan-2-one
CID 116606384
4-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-one
CID 116606369
1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one
CID 116708373
1-(3-bromo-4-fluorophenyl)-3,4-dimethylpentan-2-amine
CID 115818971
4-amino-1-(2-bromophenyl)-5-methylhexan-2-one
CID 116606255
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-methylhexan-2-one
CID 114964774

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one?
The IUPAC name of 4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one (CID 116606300) is 4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one?
The canonical SMILES for 4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one is CC(C)C(N)CC(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one?
The InChIKey is VDKRUKXAZULTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-8(2)13(16)7-10(17)5-9-3-4-12(15)11(14)6-9/h3-4,6,8,13H,5,7,16H2,1-2H3.
What are the key properties of 4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one?
4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one has a molecular weight of 302.19 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 116606300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).