(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C13H9F3N2O2 — CID 54704709

IUPAC(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESC=C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H9F3N2O2/c1-2-11(19)10(7-17)12(20)18-9-5-3-8(4-6-9)13(14,15)16/h2-6,19H,1H2,(H,18,20)/b11-10-
InChIKeyUOMILQYBGRCGMX-KHPPLWFESA-N
MW282.22 g/mol
LogP3.17
Rot. Bonds3

About (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 54704709) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID54704709
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESC=C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H9F3N2O2/c1-2-11(19)10(7-17)12(20)18-9-5-3-8(4-6-9)13(14,15)16/h2-6,19H,1H2,(H,18,20)/b11-10-
InChIKeyUOMILQYBGRCGMX-KHPPLWFESA-N
XLogP3.17
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 54704709) is (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is C=C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is UOMILQYBGRCGMX-KHPPLWFESA-N. The full InChI is InChI=1S/C13H9F3N2O2/c1-2-11(19)10(7-17)12(20)18-9-5-3-8(4-6-9)13(14,15)16/h2-6,19H,1H2,(H,18,20)/b11-10-.
What are the key properties of (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 282.22 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 54704709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).