3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide

C15H10BrFN2O — CID 104851539

IUPAC3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)Nc2ccc(C#N)cc2F)c1
InChIInChI=1S/C15H10BrFN2O/c1-9-4-11(7-12(16)5-9)15(20)19-14-3-2-10(8-18)6-13(14)17/h2-7H,1H3,(H,19,20)
InChIKeyXCTYHZKWJYRZDP-UHFFFAOYSA-N
MW333.16 g/mol
LogP4.02
Rot. Bonds2

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

3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide (PubChem CID 104851539) has the molecular formula C15H10BrFN2O and a molecular weight of 333.16 g/mol. Its IUPAC name is 3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide
PubChem CID104851539
Molecular FormulaC15H10BrFN2O
Molecular Weight333.16 g/mol
Exact Mass332.00
IUPAC Name3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)Nc2ccc(C#N)cc2F)c1
InChIInChI=1S/C15H10BrFN2O/c1-9-4-11(7-12(16)5-9)15(20)19-14-3-2-10(8-18)6-13(14)17/h2-7H,1H3,(H,19,20)
InChIKeyXCTYHZKWJYRZDP-UHFFFAOYSA-N
XLogP4.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(2-bromo-4-cyanophenyl)-5-methylbenzamide
CID 104852225
3-bromo-N-(2-fluoro-4-hydroxyphenyl)-5-methylbenzamide
CID 104853246
N-(2-amino-4-cyanophenyl)-3,5-dibromobenzamide
CID 107971053
N-(2-amino-4-cyanophenyl)-3-bromo-5-fluorobenzamide
CID 78965489
3-bromo-N-(3-cyanophenyl)-5-methylbenzamide
CID 113460579
5-bromo-N-(4-cyano-2-fluorophenyl)-2-iodobenzamide
CID 103820409
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323
3-bromo-N-(4-bromo-2-methylphenyl)-5-methylbenzamide
CID 104851628
4-bromo-N-(4-cyano-2-fluorophenyl)-2-sulfanylbenzamide
CID 107033218
3-bromo-N-(4-chloro-2-methylphenyl)-5-methylbenzamide
CID 113460644
2,5-dibromo-N-(4-cyano-2-fluorophenyl)thiophene-3-carboxamide
CID 103820442
5-chloro-N-(4-cyano-2-fluorophenyl)-2-methylbenzamide
CID 115532718

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide?
The IUPAC name of 3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide (CID 104851539) is 3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide is Cc1cc(Br)cc(C(=O)Nc2ccc(C#N)cc2F)c1.
What is the InChIKey of 3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide?
The InChIKey is XCTYHZKWJYRZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2O/c1-9-4-11(7-12(16)5-9)15(20)19-14-3-2-10(8-18)6-13(14)17/h2-7H,1H3,(H,19,20).
What are the key properties of 3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide?
3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide has a molecular weight of 333.16 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide is sourced from PubChem (CID 104851539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).