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

C14H11F3N2O2 — CID 54690641

IUPAC(2Z,4E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,4-dienamide
SMILESC/C=C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2O2/c1-2-3-12(20)11(8-18)13(21)19-10-6-4-9(5-7-10)14(15,16)17/h2-7,20H,1H3,(H,19,21)/b3-2+,12-11-
InChIKeyUESNVTODOWTBGN-MXOBTGDISA-N
MW296.25 g/mol
LogP3.56
Rot. Bonds3

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

(2Z,4E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,4-dienamide (PubChem CID 54690641) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is (2Z,4E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,4-dienamide
PubChem CID54690641
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name(2Z,4E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,4-dienamide
SMILESC/C=C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2O2/c1-2-3-12(20)11(8-18)13(21)19-10-6-4-9(5-7-10)14(15,16)17/h2-7,20H,1H3,(H,19,21)/b3-2+,12-11-
InChIKeyUESNVTODOWTBGN-MXOBTGDISA-N
XLogP3.56
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.56
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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Related Compounds

Teriflunomide
CID 54684141
2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamide
CID 54677977
Manitimus
CID 54686843
N-(4-cyanophenyl)acetamide
CID 37256
(2Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54684419
N-[4-(trifluoromethyl)phenyl]acetamide
CID 67685
(2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide
CID 54727972
N-(4-(2,2-Dicyanoethenyl)phenyl)acetamide
CID 33296
Acetanilide, 4'-ethyl-2,2,2-trifluoro-
CID 26767
2-Cyano-N-[4-(trifluoromethyl)phenyl]acetamide
CID 3823803
(E)-2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)-2-butenamide
CID 54714524
Laflunimus
CID 54684599

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,4-dienamide?
The IUPAC name of (2Z,4E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,4-dienamide (CID 54690641) is (2Z,4E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,4-dienamide?
The canonical SMILES for (2Z,4E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,4-dienamide is C/C=C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2Z,4E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,4-dienamide?
The InChIKey is UESNVTODOWTBGN-MXOBTGDISA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-2-3-12(20)11(8-18)13(21)19-10-6-4-9(5-7-10)14(15,16)17/h2-7,20H,1H3,(H,19,21)/b3-2+,12-11-.
What are the key properties of (2Z,4E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,4-dienamide?
(2Z,4E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,4-dienamide has a molecular weight of 296.25 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,4-dienamide is sourced from PubChem (CID 54690641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).