4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one

C12H15BrFNO — CID 116916389

IUPAC4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one
SMILESCC(C)(CCN)C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO/c1-12(2,5-6-15)11(16)9-7-8(13)3-4-10(9)14/h3-4,7H,5-6,15H2,1-2H3
InChIKeyWUPZNWDAIBCZQJ-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.15
Rot. Bonds4

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

4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one (PubChem CID 116916389) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one
PubChem CID116916389
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one
SMILESCC(C)(CCN)C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO/c1-12(2,5-6-15)11(16)9-7-8(13)3-4-10(9)14/h3-4,7H,5-6,15H2,1-2H3
InChIKeyWUPZNWDAIBCZQJ-UHFFFAOYSA-N
XLogP3.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-one
CID 126982063
2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one
CID 116603875
4-amino-1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutan-1-one
CID 116916425
N-(1-amino-2-methylpropan-2-yl)-4-bromo-2-fluorobenzamide
CID 63193839
5-bromo-2-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103772446
1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274
4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one
CID 116553327
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
5-bromo-N-(3-ethylpentan-3-yl)-2-fluorobenzamide
CID 65041076
5-bromo-N-ethyl-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79381321
1-(4-bromo-2-fluorophenyl)-2,2-difluoropropan-1-one
CID 148880045
4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one
CID 116596644

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one?
The IUPAC name of 4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one (CID 116916389) is 4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one is CC(C)(CCN)C(=O)c1cc(Br)ccc1F.
What is the InChIKey of 4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one?
The InChIKey is WUPZNWDAIBCZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-12(2,5-6-15)11(16)9-7-8(13)3-4-10(9)14/h3-4,7H,5-6,15H2,1-2H3.
What are the key properties of 4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one?
4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one has a molecular weight of 288.16 g/mol, XLogP of 3.15, 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)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 116916389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).