4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one

C16H15BrFNO — CID 116605593

IUPAC4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one
SMILESNc1ccc(CCC(=O)Cc2cc(Br)ccc2F)cc1
InChIInChI=1S/C16H15BrFNO/c17-13-4-8-16(18)12(9-13)10-15(20)7-3-11-1-5-14(19)6-2-11/h1-2,4-6,8-9H,3,7,10,19H2
InChIKeyJHTFXFVKVXFLHC-UHFFFAOYSA-N
MW336.20 g/mol
LogP3.91
Rot. Bonds5

About 4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one

4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one (PubChem CID 116605593) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is 4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one
PubChem CID116605593
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC Name4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one
SMILESNc1ccc(CCC(=O)Cc2cc(Br)ccc2F)cc1
InChIInChI=1S/C16H15BrFNO/c17-13-4-8-16(18)12(9-13)10-15(20)7-3-11-1-5-14(19)6-2-11/h1-2,4-6,8-9H,3,7,10,19H2
InChIKeyJHTFXFVKVXFLHC-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one
CID 116605589
4-(4-aminophenyl)-1-(2-fluorophenyl)butan-2-one
CID 116605498
1-(5-bromo-2-fluorophenyl)-3-(4-chlorophenyl)propan-2-one
CID 55095977
1-(5-bromo-2-fluorophenyl)-3-(3-bromophenyl)propan-2-one
CID 63409310
4-(4-aminophenyl)-1-bromobutan-2-one
CID 89231280
4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one
CID 116605365
1-(4-aminophenyl)hexan-3-one
CID 116605405
4-(5-bromo-2-fluorophenyl)-1-methoxybutan-2-one
CID 62320547
1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146759
4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one
CID 116605403
1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
CID 103052515
2-(5-bromo-2-fluorophenyl)-1-(5-chlorofuran-2-yl)ethanone
CID 106690925

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one?
The IUPAC name of 4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one (CID 116605593) is 4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one.
What is the SMILES notation for 4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one?
The canonical SMILES for 4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one is Nc1ccc(CCC(=O)Cc2cc(Br)ccc2F)cc1.
What is the InChIKey of 4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one?
The InChIKey is JHTFXFVKVXFLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO/c17-13-4-8-16(18)12(9-13)10-15(20)7-3-11-1-5-14(19)6-2-11/h1-2,4-6,8-9H,3,7,10,19H2.
What are the key properties of 4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one?
4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one has a molecular weight of 336.20 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one is sourced from PubChem (CID 116605593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).