4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one

C17H17BrFNO — CID 116599027

IUPAC4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one
SMILESCC(C(=O)Cc1cccc(F)c1Br)C(N)c1ccccc1
InChIInChI=1S/C17H17BrFNO/c1-11(17(20)12-6-3-2-4-7-12)15(21)10-13-8-5-9-14(19)16(13)18/h2-9,11,17H,10,20H2,1H3
InChIKeyGCPIIVCAWGAKCW-UHFFFAOYSA-N
MW350.23 g/mol
LogP4.04
Rot. Bonds5

About 4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one

4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one (PubChem CID 116599027) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one
PubChem CID116599027
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one
SMILESCC(C(=O)Cc1cccc(F)c1Br)C(N)c1ccccc1
InChIInChI=1S/C17H17BrFNO/c1-11(17(20)12-6-3-2-4-7-12)15(21)10-13-8-5-9-14(19)16(13)18/h2-9,11,17H,10,20H2,1H3
InChIKeyGCPIIVCAWGAKCW-UHFFFAOYSA-N
XLogP4.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115789993
3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611544
4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one
CID 116598997
4-amino-1-(2,5-dimethylphenyl)-3-methyl-4-phenylbutan-2-one
CID 116599033
3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one
CID 116606718
4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one
CID 116599054
3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119745605
3-amino-1-(5-bromo-2-fluorophenyl)-2-methyl-3-phenylpropan-1-one
CID 116599000
3-(2-bromo-3-fluorophenyl)-1-phenylpropane-1,2-diol
CID 103459440
2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149290
2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973298
(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443915

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one?
The IUPAC name of 4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one (CID 116599027) is 4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one.
What is the SMILES notation for 4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one?
The canonical SMILES for 4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one is CC(C(=O)Cc1cccc(F)c1Br)C(N)c1ccccc1.
What is the InChIKey of 4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one?
The InChIKey is GCPIIVCAWGAKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c1-11(17(20)12-6-3-2-4-7-12)15(21)10-13-8-5-9-14(19)16(13)18/h2-9,11,17H,10,20H2,1H3.
What are the key properties of 4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one?
4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one has a molecular weight of 350.23 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one is sourced from PubChem (CID 116599027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).