3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one

C13H17BrFNO — CID 116611544

IUPAC3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)C(N)C(=O)Cc1cccc(F)c1Br
InChIInChI=1S/C13H17BrFNO/c1-13(2,3)12(16)10(17)7-8-5-4-6-9(15)11(8)14/h4-6,12H,7,16H2,1-3H3
InChIKeyMXCHVEIJDLOPSQ-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.07
Rot. Bonds3

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

3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one (PubChem CID 116611544) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one
PubChem CID116611544
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)C(N)C(=O)Cc1cccc(F)c1Br
InChIInChI=1S/C13H17BrFNO/c1-13(2,3)12(16)10(17)7-8-5-4-6-9(15)11(8)14/h4-6,12H,7,16H2,1-3H3
InChIKeyMXCHVEIJDLOPSQ-UHFFFAOYSA-N
XLogP3.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

Analyze 3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115789993
4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one
CID 116599027
3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one
CID 116606718
(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443915
3-amino-1-(2,5-difluorophenyl)-4,4-dimethylpentan-2-one
CID 116611396
3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one
CID 116549114
5-amino-1-(2-bromo-3-fluorophenyl)pentan-2-one
CID 116553362
3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one
CID 116598810
2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149290
3-[(2-bromo-3-fluorophenyl)methylamino]-2,2-dimethylpropanamide
CID 106276675
3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611484
N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104828121

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one?
The IUPAC name of 3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one (CID 116611544) is 3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one.
What is the SMILES notation for 3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one?
The canonical SMILES for 3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one is CC(C)(C)C(N)C(=O)Cc1cccc(F)c1Br.
What is the InChIKey of 3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one?
The InChIKey is MXCHVEIJDLOPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-13(2,3)12(16)10(17)7-8-5-4-6-9(15)11(8)14/h4-6,12H,7,16H2,1-3H3.
What are the key properties of 3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one?
3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one has a molecular weight of 302.19 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one is sourced from PubChem (CID 116611544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).