N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide

C21H13ClFNO — CID 24534991

IUPACN-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide
SMILESO=C(Nc1ccc(F)cc1Cl)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H13ClFNO/c22-19-14-18(23)12-13-20(19)24-21(25)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-14H,(H,24,25)
InChIKeyBZXHKARLGGMLPS-UHFFFAOYSA-N
MW349.79 g/mol
LogP5.13
Rot. Bonds2

About N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide

N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide (PubChem CID 24534991) has the molecular formula C21H13ClFNO and a molecular weight of 349.79 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide
PubChem CID24534991
Molecular FormulaC21H13ClFNO
Molecular Weight349.79 g/mol
Exact Mass349.07
IUPAC NameN-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide
SMILESO=C(Nc1ccc(F)cc1Cl)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H13ClFNO/c22-19-14-18(23)12-13-20(19)24-21(25)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-14H,(H,24,25)
InChIKeyBZXHKARLGGMLPS-UHFFFAOYSA-N
XLogP5.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.79
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-benzamido-N-(2-chloro-4-fluorophenyl)benzamide
CID 30705488
N-(2-chloro-4-fluorophenyl)-3,4-difluorobenzamide
CID 30431388
N-(2-chloro-4-fluorophenyl)-3-hydroxy-4-iodobenzamide
CID 104627344
N-(2-chloro-4-fluorophenyl)-3-iodobenzamide
CID 26364200
[4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid
CID 151667979
N-(2-chloro-4-fluorophenyl)thiophene-3-carboxamide
CID 30273412
6-amino-N-(2-chloro-4-fluorophenyl)pyridine-3-carboxamide
CID 62155431
4-bromo-N-(2-chloro-4-fluorophenyl)-3-methylbenzamide
CID 112705655
N-(2-chloro-4-fluorophenyl)-6-(N-methylanilino)pyridine-3-carboxamide
CID 112830348
4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide
CID 12018921
N-(2-chloro-4-fluorophenyl)-5-cyanopyridine-2-carboxamide
CID 63719479
N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26364276

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide (CID 24534991) is N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide is O=C(Nc1ccc(F)cc1Cl)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide?
The InChIKey is BZXHKARLGGMLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFNO/c22-19-14-18(23)12-13-20(19)24-21(25)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-14H,(H,24,25).
What are the key properties of N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide?
N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide has a molecular weight of 349.79 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 24534991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).