N-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide

C22H16BrFN2O — CID 112812607

IUPACN-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide
SMILESO=C(CNc1cccc(C#Cc2ccccc2)c1)Nc1ccc(Br)cc1F
InChIInChI=1S/C22H16BrFN2O/c23-18-11-12-21(20(24)14-18)26-22(27)15-25-19-8-4-7-17(13-19)10-9-16-5-2-1-3-6-16/h1-8,11-14,25H,15H2,(H,26,27)
InChIKeyXBZPSQILUAABBI-UHFFFAOYSA-N
MW423.29 g/mol
LogP5.04
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide

N-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide (PubChem CID 112812607) has the molecular formula C22H16BrFN2O and a molecular weight of 423.29 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide
PubChem CID112812607
Molecular FormulaC22H16BrFN2O
Molecular Weight423.29 g/mol
Exact Mass422.04
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide
SMILESO=C(CNc1cccc(C#Cc2ccccc2)c1)Nc1ccc(Br)cc1F
InChIInChI=1S/C22H16BrFN2O/c23-18-11-12-21(20(24)14-18)26-22(27)15-25-19-8-4-7-17(13-19)10-9-16-5-2-1-3-6-16/h1-8,11-14,25H,15H2,(H,26,27)
InChIKeyXBZPSQILUAABBI-UHFFFAOYSA-N
XLogP5.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.29
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromoanilino)-N-(4-bromo-2-fluorophenyl)acetamide
CID 9080342
N-(4-bromo-2-fluorophenyl)-3-phenylprop-2-ynamide
CID 43246939
2-(4-bromo-2-fluoroanilino)-N-(2-bromo-4-methylphenyl)acetamide
CID 42125828
2-(3-acetamido-2-methylanilino)-N-(4-bromo-2-fluorophenyl)acetamide
CID 34067793
N-[(4-fluorophenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide
CID 112814822
1-(4-bromo-2-fluorophenyl)-3-phenylurea
CID 897521
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
N-benzyl-2-[3-(2-phenylethynyl)anilino]acetamide
CID 112814812
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466905
2-anilino-N-(2-bromo-4-fluorophenyl)acetamide
CID 60860763
2-(3-bromoanilino)-N-(2-phenylphenyl)acetamide
CID 9080400
N-[(4-methylphenyl)methyl]-2-[3-(2-phenylethynyl)anilino]acetamide
CID 112814826

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide (CID 112812607) is N-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide is O=C(CNc1cccc(C#Cc2ccccc2)c1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide?
The InChIKey is XBZPSQILUAABBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN2O/c23-18-11-12-21(20(24)14-18)26-22(27)15-25-19-8-4-7-17(13-19)10-9-16-5-2-1-3-6-16/h1-8,11-14,25H,15H2,(H,26,27).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide has a molecular weight of 423.29 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[3-(2-phenylethynyl)anilino]acetamide is sourced from PubChem (CID 112812607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).