N-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide

C16H12BrFN2O — CID 886305

IUPACN-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide
SMILESCc1cc(Br)cc(C)c1NC(=O)c1ccc(C#N)cc1F
InChIInChI=1S/C16H12BrFN2O/c1-9-5-12(17)6-10(2)15(9)20-16(21)13-4-3-11(8-19)7-14(13)18/h3-7H,1-2H3,(H,20,21)
InChIKeyVKIPICGEIZOMOM-UHFFFAOYSA-N
MW347.19 g/mol
LogP4.33
Rot. Bonds2

About N-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide

N-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide (PubChem CID 886305) has the molecular formula C16H12BrFN2O and a molecular weight of 347.19 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide
PubChem CID886305
Molecular FormulaC16H12BrFN2O
Molecular Weight347.19 g/mol
Exact Mass346.01
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide
SMILESCc1cc(Br)cc(C)c1NC(=O)c1ccc(C#N)cc1F
InChIInChI=1S/C16H12BrFN2O/c1-9-5-12(17)6-10(2)15(9)20-16(21)13-4-3-11(8-19)7-14(13)18/h3-7H,1-2H3,(H,20,21)
InChIKeyVKIPICGEIZOMOM-UHFFFAOYSA-N
XLogP4.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide (CID 886305) is N-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide is Cc1cc(Br)cc(C)c1NC(=O)c1ccc(C#N)cc1F.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide?
The InChIKey is VKIPICGEIZOMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O/c1-9-5-12(17)6-10(2)15(9)20-16(21)13-4-3-11(8-19)7-14(13)18/h3-7H,1-2H3,(H,20,21).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide?
N-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide has a molecular weight of 347.19 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-4-cyano-2-fluorobenzamide is sourced from PubChem (CID 886305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).