N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide

C11H5BrF3N3O — CID 168520302

IUPACN-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc(C(F)(F)F)c(C#N)cc1Br
InChIInChI=1S/C11H5BrF3N3O/c12-8-3-6(5-17)7(11(13,14)15)4-9(8)18-10(19)1-2-16/h3-4H,1H2,(H,18,19)
InChIKeyKALCPNFBFFEVIL-UHFFFAOYSA-N
MW332.08 g/mol
LogP3.19
Rot. Bonds2

About N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide

N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide (PubChem CID 168520302) has the molecular formula C11H5BrF3N3O and a molecular weight of 332.08 g/mol. Its IUPAC name is N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide
PubChem CID168520302
Molecular FormulaC11H5BrF3N3O
Molecular Weight332.08 g/mol
Exact Mass330.96
IUPAC NameN-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc(C(F)(F)F)c(C#N)cc1Br
InChIInChI=1S/C11H5BrF3N3O/c12-8-3-6(5-17)7(11(13,14)15)4-9(8)18-10(19)1-2-16/h3-4H,1H2,(H,18,19)
InChIKeyKALCPNFBFFEVIL-UHFFFAOYSA-N
XLogP3.19
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.08
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromo-2-cyano-5-fluorophenyl)-2-cyanoacetamide
CID 168523196
N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]formamide
CID 168651471
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 64854761
N-(2-bromo-5-fluorophenyl)-2-cyanoacetamide
CID 83317310
5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 134459997
N-(2-bromo-4-cyanophenyl)-2-cyanoacetamide
CID 107790761
2-cyano-N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 168523210
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973
N-(2-bromo-5-chlorophenyl)-2-cyanoacetamide
CID 81270486
(2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane
CID 155732291
N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide?
The IUPAC name of N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide (CID 168520302) is N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide is N#CCC(=O)Nc1cc(C(F)(F)F)c(C#N)cc1Br.
What is the InChIKey of N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide?
The InChIKey is KALCPNFBFFEVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3N3O/c12-8-3-6(5-17)7(11(13,14)15)4-9(8)18-10(19)1-2-16/h3-4H,1H2,(H,18,19).
What are the key properties of N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide?
N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide has a molecular weight of 332.08 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide is sourced from PubChem (CID 168520302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).