3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide

C15H11BrFN3O — CID 107796900

IUPAC3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide
SMILESCc1c(N)cc(C(=O)Nc2cc(Br)ccc2C#N)cc1F
InChIInChI=1S/C15H11BrFN3O/c1-8-12(17)4-10(5-13(8)19)15(21)20-14-6-11(16)3-2-9(14)7-18/h2-6H,19H2,1H3,(H,20,21)
InChIKeyBMZAWJOPFXCMKC-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.60
Rot. Bonds2

About 3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide

3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide (PubChem CID 107796900) has the molecular formula C15H11BrFN3O and a molecular weight of 348.18 g/mol. Its IUPAC name is 3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide
PubChem CID107796900
Molecular FormulaC15H11BrFN3O
Molecular Weight348.18 g/mol
Exact Mass347.01
IUPAC Name3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide
SMILESCc1c(N)cc(C(=O)Nc2cc(Br)ccc2C#N)cc1F
InChIInChI=1S/C15H11BrFN3O/c1-8-12(17)4-10(5-13(8)19)15(21)20-14-6-11(16)3-2-9(14)7-18/h2-6H,19H2,1H3,(H,20,21)
InChIKeyBMZAWJOPFXCMKC-UHFFFAOYSA-N
XLogP3.60
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-cyanophenyl)-5-fluoro-4-methylbenzamide
CID 60861854
4-amino-N-(5-bromo-2-cyanophenyl)-3-fluorobenzamide
CID 107796954
4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide
CID 107796910
3-amino-N-(4-bromo-2-chlorophenyl)-5-fluoro-4-methylbenzamide
CID 60862528
3-amino-4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 107796982
4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 104880230
3-amino-N-(2-bromo-4-fluorophenyl)-5-fluoro-4-methylbenzamide
CID 60861029
3-amino-5-fluoro-N-(2-fluorophenyl)-4-methylbenzamide
CID 60862351
N-(5-bromo-2-cyanophenyl)-3-chloro-4-fluorobenzamide
CID 104880414
4-amino-N-(5-bromo-2-cyanophenyl)-3-chlorobenzamide
CID 107796977
N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide
CID 104880146
3-amino-N-(2,3-difluorophenyl)-5-fluoro-4-methylbenzamide
CID 61076065

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide (CID 107796900) is 3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide is Cc1c(N)cc(C(=O)Nc2cc(Br)ccc2C#N)cc1F.
What is the InChIKey of 3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide?
The InChIKey is BMZAWJOPFXCMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O/c1-8-12(17)4-10(5-13(8)19)15(21)20-14-6-11(16)3-2-9(14)7-18/h2-6H,19H2,1H3,(H,20,21).
What are the key properties of 3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide?
3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide has a molecular weight of 348.18 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 107796900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).