4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one

C16H15BrFNO — CID 116567136

IUPAC4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one
SMILESNCC(C(=O)Cc1cc(Br)ccc1F)c1ccccc1
InChIInChI=1S/C16H15BrFNO/c17-13-6-7-15(18)12(8-13)9-16(20)14(10-19)11-4-2-1-3-5-11/h1-8,14H,9-10,19H2
InChIKeyIPQWUJYNAMZKSV-UHFFFAOYSA-N
MW336.20 g/mol
LogP3.44
Rot. Bonds5

About 4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one

4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one (PubChem CID 116567136) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is 4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one.

Molecular Properties

Compound Name4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one
PubChem CID116567136
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC Name4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one
SMILESNCC(C(=O)Cc1cc(Br)ccc1F)c1ccccc1
InChIInChI=1S/C16H15BrFNO/c17-13-6-7-15(18)12(8-13)9-16(20)14(10-19)11-4-2-1-3-5-11/h1-8,14H,9-10,19H2
InChIKeyIPQWUJYNAMZKSV-UHFFFAOYSA-N
XLogP3.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-(4-chloro-3-fluorophenyl)-3-phenylbutan-2-one
CID 107889994
3-(5-bromo-2-fluorophenyl)-1,1-dicyclopropylpropan-2-one
CID 112743598
N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-2-phenylacetamide
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3-(5-bromo-2-fluorophenyl)-2-(3-chlorophenyl)propanoic acid
CID 79440337
4-(5-bromo-2-fluorophenyl)-1-phenylbutan-1-amine
CID 64505603
3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119745605
4-amino-3-phenyl-1-pyridin-4-ylbutan-2-one
CID 116567147
N-(2-aminoethyl)-2-(5-bromo-2-fluorophenyl)acetamide
CID 82648185
1-(5-bromo-2-fluorophenyl)-3-phenoxypropan-2-one
CID 62716864
3-(5-bromo-2-fluorophenyl)-2-methyl-1-phenylpropan-1-ol
CID 104846115
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082
4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one
CID 116553131

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one?
The IUPAC name of 4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one (CID 116567136) is 4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one.
What is the SMILES notation for 4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one?
The canonical SMILES for 4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one is NCC(C(=O)Cc1cc(Br)ccc1F)c1ccccc1.
What is the InChIKey of 4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one?
The InChIKey is IPQWUJYNAMZKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO/c17-13-6-7-15(18)12(8-13)9-16(20)14(10-19)11-4-2-1-3-5-11/h1-8,14H,9-10,19H2.
What are the key properties of 4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one?
4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one has a molecular weight of 336.20 g/mol, XLogP of 3.44, 5 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)-3-phenylbutan-2-one is sourced from PubChem (CID 116567136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).