3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one

C17H17BrFNO — CID 116598810

IUPAC3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1cccc(F)c1Br)c1ccc(N)cc1
InChIInChI=1S/C17H17BrFNO/c1-17(2,12-6-8-13(20)9-7-12)15(21)10-11-4-3-5-14(19)16(11)18/h3-9H,10,20H2,1-2H3
InChIKeyIQGDEINGBUYDOQ-UHFFFAOYSA-N
MW350.23 g/mol
LogP4.26
Rot. Bonds4

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

3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one (PubChem CID 116598810) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one
PubChem CID116598810
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1cccc(F)c1Br)c1ccc(N)cc1
InChIInChI=1S/C17H17BrFNO/c1-17(2,12-6-8-13(20)9-7-12)15(21)10-11-4-3-5-14(19)16(11)18/h3-9H,10,20H2,1-2H3
InChIKeyIQGDEINGBUYDOQ-UHFFFAOYSA-N
XLogP4.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one
CID 116598766
3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one
CID 116598686
3-(4-aminophenyl)-1-(2-bromo-5-fluorophenyl)-3-methylbutan-2-one
CID 116598714
3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
CID 114350488
3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611544
3-[(2-bromo-3-fluorophenyl)methylamino]-2,2-dimethylpropanamide
CID 106276675
2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149290
1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611257
5-amino-1-(2-bromo-3-fluorophenyl)pentan-2-one
CID 116553362
1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115789993
N-[(2-bromo-3-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
CID 131067793
2-(2-bromo-3-fluorophenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 105121300

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one?
The IUPAC name of 3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one (CID 116598810) is 3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one is CC(C)(C(=O)Cc1cccc(F)c1Br)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one?
The InChIKey is IQGDEINGBUYDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c1-17(2,12-6-8-13(20)9-7-12)15(21)10-11-4-3-5-14(19)16(11)18/h3-9H,10,20H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one?
3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one has a molecular weight of 350.23 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one is sourced from PubChem (CID 116598810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).