N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide

C13H8F3N3O — CID 16756279

IUPACN-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1C#N
InChIInChI=1S/C13H8F3N3O/c1-7(2)12(20)19-11-4-10(13(14,15)16)8(5-17)3-9(11)6-18/h3-4H,1H2,2H3,(H,19,20)
InChIKeyAAFKNZNQOLLKBA-UHFFFAOYSA-N
MW279.22 g/mol
LogP2.96
Rot. Bonds2

About N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide

N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide (PubChem CID 16756279) has the molecular formula C13H8F3N3O and a molecular weight of 279.22 g/mol. Its IUPAC name is N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
PubChem CID16756279
Molecular FormulaC13H8F3N3O
Molecular Weight279.22 g/mol
Exact Mass279.06
IUPAC NameN-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1C#N
InChIInChI=1S/C13H8F3N3O/c1-7(2)12(20)19-11-4-10(13(14,15)16)8(5-17)3-9(11)6-18/h3-4H,1H2,2H3,(H,19,20)
InChIKeyAAFKNZNQOLLKBA-UHFFFAOYSA-N
XLogP2.96
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019981
N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 168520302
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887
N-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]acetamide
CID 143635671
N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane
CID 155732273
(2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane
CID 155732291
(2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 137405499
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 170783845
N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]formamide
CID 168651471
2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 143016974

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide (CID 16756279) is N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1C#N.
What is the InChIKey of N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The InChIKey is AAFKNZNQOLLKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O/c1-7(2)12(20)19-11-4-10(13(14,15)16)8(5-17)3-9(11)6-18/h3-4H,1H2,2H3,(H,19,20).
What are the key properties of N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide has a molecular weight of 279.22 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16756279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).