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

C16H15BrFNO — CID 116553131

IUPAC4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one
SMILESNC(CC(=O)Cc1ccc(Br)cc1F)c1ccccc1
InChIInChI=1S/C16H15BrFNO/c17-13-7-6-12(15(18)9-13)8-14(20)10-16(19)11-4-2-1-3-5-11/h1-7,9,16H,8,10,19H2
InChIKeyCWNCCEBIPVJSQJ-UHFFFAOYSA-N
MW336.20 g/mol
LogP3.79
Rot. Bonds5

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

4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one (PubChem CID 116553131) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is 4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one
PubChem CID116553131
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC Name4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one
SMILESNC(CC(=O)Cc1ccc(Br)cc1F)c1ccccc1
InChIInChI=1S/C16H15BrFNO/c17-13-7-6-12(15(18)9-13)8-14(20)10-16(19)11-4-2-1-3-5-11/h1-7,9,16H,8,10,19H2
InChIKeyCWNCCEBIPVJSQJ-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-(2-bromophenyl)propan-2-one
CID 63410152
3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one
CID 116551805
4-(5-bromo-2-fluorophenyl)-1-phenylbutan-1-amine
CID 64505603
2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid
CID 62110835
2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide
CID 161208780
2-(4-bromo-2-fluorophenyl)acetyl iodide
CID 90435604
4-amino-1-(3,4-dimethylphenyl)-4-phenylbutan-2-one
CID 116553095
2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199
1-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)sulfanylpropan-2-one
CID 66070129
methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate
CID 149194183
2-bromo-3-(4-bromo-2-fluorophenyl)propanamide
CID 104513020
1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-fluorophenyl)propan-2-one
CID 63410407

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one?
The IUPAC name of 4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one (CID 116553131) is 4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one.
What is the SMILES notation for 4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one?
The canonical SMILES for 4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one is NC(CC(=O)Cc1ccc(Br)cc1F)c1ccccc1.
What is the InChIKey of 4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one?
The InChIKey is CWNCCEBIPVJSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO/c17-13-7-6-12(15(18)9-13)8-14(20)10-16(19)11-4-2-1-3-5-11/h1-7,9,16H,8,10,19H2.
What are the key properties of 4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one?
4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one has a molecular weight of 336.20 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one is sourced from PubChem (CID 116553131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).