3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide

C16H12BrFN2O — CID 79489943

IUPAC3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C#N)cc(F)c2C)cc1Br
InChIInChI=1S/C16H12BrFN2O/c1-9-3-4-12(7-13(9)17)16(21)20-15-6-11(8-19)5-14(18)10(15)2/h3-7H,1-2H3,(H,20,21)
InChIKeyVQXBBOJZQKDZJI-UHFFFAOYSA-N
MW347.19 g/mol
LogP4.33
Rot. Bonds2

About 3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide

3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide (PubChem CID 79489943) has the molecular formula C16H12BrFN2O and a molecular weight of 347.19 g/mol. Its IUPAC name is 3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide
PubChem CID79489943
Molecular FormulaC16H12BrFN2O
Molecular Weight347.19 g/mol
Exact Mass346.01
IUPAC Name3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C#N)cc(F)c2C)cc1Br
InChIInChI=1S/C16H12BrFN2O/c1-9-3-4-12(7-13(9)17)16(21)20-15-6-11(8-19)5-14(18)10(15)2/h3-7H,1-2H3,(H,20,21)
InChIKeyVQXBBOJZQKDZJI-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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Related Compounds

2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide
CID 81008344
5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pyridine-3-carboxamide
CID 60795117
N-(5-cyano-2-methylphenyl)-3-fluoro-4-methylbenzamide
CID 47475953
3-[(3-bromo-4-methylbenzoyl)amino]-4-fluorobenzoic acid
CID 81457052
6-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pyridine-2-carboxamide
CID 103889775
3-bromo-N-(2,3-dimethylphenyl)-4-methylbenzamide
CID 2062628
N-(2-amino-4-cyanophenyl)-3-fluoro-4-methylbenzamide
CID 78965367
N-(2-amino-4-cyanophenyl)-3-bromo-4-fluorobenzamide
CID 107948846
3-bromo-N-(3-bromo-4-methylphenyl)-4-methylbenzamide
CID 81471558
3-bromo-N-(4-cyano-2-methoxyphenyl)-4-fluorobenzamide
CID 104854951
3-bromo-N-(2,4-dichlorophenyl)-4-methylbenzamide
CID 1297695
3-bromo-4-methyl-N-(2-methylsulfanylphenyl)benzamide
CID 81472688

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide (CID 79489943) is 3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C#N)cc(F)c2C)cc1Br.
What is the InChIKey of 3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide?
The InChIKey is VQXBBOJZQKDZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O/c1-9-3-4-12(7-13(9)17)16(21)20-15-6-11(8-19)5-14(18)10(15)2/h3-7H,1-2H3,(H,20,21).
What are the key properties of 3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide?
3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide 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 3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide is sourced from PubChem (CID 79489943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).