5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one

C12H15BrFNO — CID 116596500

IUPAC5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one
SMILESCC(CN)CC(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO/c1-8(7-15)4-11(16)5-9-2-3-10(14)6-12(9)13/h2-3,6,8H,4-5,7,15H2,1H3
InChIKeyYFKLNSQQNODISY-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.68
Rot. Bonds5

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

5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one (PubChem CID 116596500) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one
PubChem CID116596500
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one
SMILESCC(CN)CC(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO/c1-8(7-15)4-11(16)5-9-2-3-10(14)6-12(9)13/h2-3,6,8H,4-5,7,15H2,1H3
InChIKeyYFKLNSQQNODISY-UHFFFAOYSA-N
XLogP2.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one
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1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one
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1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one
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1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one
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1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one
CID 116707531
2-amino-N-[(2-bromo-4-fluorophenyl)methyl]propanamide
CID 119297944
2-[(2-bromo-4-fluorophenyl)methylamino]propanamide
CID 43430625
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CID 64540053
5-amino-1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-one
CID 102865240

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one?
The IUPAC name of 5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one (CID 116596500) is 5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one.
What is the SMILES notation for 5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one?
The canonical SMILES for 5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one is CC(CN)CC(=O)Cc1ccc(F)cc1Br.
What is the InChIKey of 5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one?
The InChIKey is YFKLNSQQNODISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-8(7-15)4-11(16)5-9-2-3-10(14)6-12(9)13/h2-3,6,8H,4-5,7,15H2,1H3.
What are the key properties of 5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one?
5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one has a molecular weight of 288.16 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one is sourced from PubChem (CID 116596500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).