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

C11H13BrFNO — CID 116596644

IUPAC4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one
SMILESCC(CN)CC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO/c1-7(6-14)4-11(15)9-5-8(12)2-3-10(9)13/h2-3,5,7H,4,6,14H2,1H3
InChIKeyYNMHZKSKQDFZIG-UHFFFAOYSA-N
MW274.13 g/mol
LogP2.76
Rot. Bonds4

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

4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one (PubChem CID 116596644) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is 4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one
PubChem CID116596644
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one
SMILESCC(CN)CC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO/c1-7(6-14)4-11(15)9-5-8(12)2-3-10(9)13/h2-3,5,7H,4,6,14H2,1H3
InChIKeyYNMHZKSKQDFZIG-UHFFFAOYSA-N
XLogP2.76
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(5-bromo-2-fluorophenyl)-4-methylpentan-1-one
CID 116606355
4-amino-1-(2-fluorophenyl)-3-methylbutan-1-one
CID 116596540
4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
CID 116596674
4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one
CID 116553327
4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
CID 116596589
4-amino-1-(2-bromophenyl)-3-methylbutan-1-one
CID 116916169
4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
CID 107514965
1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one
CID 114968707
4-amino-1-(2,6-difluorophenyl)-3-methylbutan-1-one
CID 116596554
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274
4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one
CID 116916389

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one?
The IUPAC name of 4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one (CID 116596644) is 4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one?
The canonical SMILES for 4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one is CC(CN)CC(=O)c1cc(Br)ccc1F.
What is the InChIKey of 4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one?
The InChIKey is YNMHZKSKQDFZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO/c1-7(6-14)4-11(15)9-5-8(12)2-3-10(9)13/h2-3,5,7H,4,6,14H2,1H3.
What are the key properties of 4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one?
4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one has a molecular weight of 274.13 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one is sourced from PubChem (CID 116596644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).