N-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide

C14H13F3N2O — CID 16756181

IUPACN-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1CC
InChIInChI=1S/C14H13F3N2O/c1-4-9-5-10(7-18)11(14(15,16)17)6-12(9)19-13(20)8(2)3/h5-6H,2,4H2,1,3H3,(H,19,20)
InChIKeyPKLAYMUAHCCAKL-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.65
Rot. Bonds3

About N-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide

N-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide (PubChem CID 16756181) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is N-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
PubChem CID16756181
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC NameN-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1CC
InChIInChI=1S/C14H13F3N2O/c1-4-9-5-10(7-18)11(14(15,16)17)6-12(9)19-13(20)8(2)3/h5-6H,2,4H2,1,3H3,(H,19,20)
InChIKeyPKLAYMUAHCCAKL-UHFFFAOYSA-N
XLogP3.65
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide (CID 16756181) is N-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1CC.
What is the InChIKey of N-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The InChIKey is PKLAYMUAHCCAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-4-9-5-10(7-18)11(14(15,16)17)6-12(9)19-13(20)8(2)3/h5-6H,2,4H2,1,3H3,(H,19,20).
What are the key properties of N-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
N-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide has a molecular weight of 282.27 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16756181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).