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

C16H12BrFN2O — CID 81008344

IUPAC2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)Nc2cc(C#N)cc(F)c2C)c1
InChIInChI=1S/C16H12BrFN2O/c1-9-3-4-13(17)12(5-9)16(21)20-15-7-11(8-19)6-14(18)10(15)2/h3-7H,1-2H3,(H,20,21)
InChIKeyDHVYBXHYCCHLDW-UHFFFAOYSA-N
MW347.19 g/mol
LogP4.33
Rot. Bonds2

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

2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide (PubChem CID 81008344) has the molecular formula C16H12BrFN2O and a molecular weight of 347.19 g/mol. Its IUPAC name is 2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide
PubChem CID81008344
Molecular FormulaC16H12BrFN2O
Molecular Weight347.19 g/mol
Exact Mass346.01
IUPAC Name2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)Nc2cc(C#N)cc(F)c2C)c1
InChIInChI=1S/C16H12BrFN2O/c1-9-3-4-13(17)12(5-9)16(21)20-15-7-11(8-19)6-14(18)10(15)2/h3-7H,1-2H3,(H,20,21)
InChIKeyDHVYBXHYCCHLDW-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-(3-fluoro-2-methylphenyl)-5-methylbenzamide
CID 81002497
3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide
CID 79489943
2-bromo-N-(3-cyano-4-fluorophenyl)-5-methylbenzamide
CID 81004502
2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide
CID 80999969
2-bromo-N-(4-chloro-2-fluorophenyl)-5-methylbenzamide
CID 80948575
6-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pyridine-2-carboxamide
CID 103889775
2-bromo-N-(2-bromo-5-chlorophenyl)-5-methylbenzamide
CID 81270262
5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pyridine-3-carboxamide
CID 60795117
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
N-(2-amino-4-cyanophenyl)-2-bromo-5-fluorobenzamide
CID 78965687
5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide
CID 114014772
4-chloro-N-(5-cyano-3-fluoro-2-methylphenyl)pyridine-2-carboxamide
CID 60793561

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide?
The IUPAC name of 2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide (CID 81008344) is 2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide is Cc1ccc(Br)c(C(=O)Nc2cc(C#N)cc(F)c2C)c1.
What is the InChIKey of 2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide?
The InChIKey is DHVYBXHYCCHLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O/c1-9-3-4-13(17)12(5-9)16(21)20-15-7-11(8-19)6-14(18)10(15)2/h3-7H,1-2H3,(H,20,21).
What are the key properties of 2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide?
2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-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 2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide is sourced from PubChem (CID 81008344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).