2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide

C12H9F3N2O2 — CID 73412243

IUPAC2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide
SMILESCC=C(C#N)C(=O)Nc1ccc(C(F)(F)F)c(O)c1
InChIInChI=1S/C12H9F3N2O2/c1-2-7(6-16)11(19)17-8-3-4-9(10(18)5-8)12(13,14)15/h2-5,18H,1H3,(H,17,19)
InChIKeyRZKVPWRKSZIXMZ-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.82
Rot. Bonds2

About 2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide

2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 73412243) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID73412243
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide
SMILESCC=C(C#N)C(=O)Nc1ccc(C(F)(F)F)c(O)c1
InChIInChI=1S/C12H9F3N2O2/c1-2-7(6-16)11(19)17-8-3-4-9(10(18)5-8)12(13,14)15/h2-5,18H,1H3,(H,17,19)
InChIKeyRZKVPWRKSZIXMZ-UHFFFAOYSA-N
XLogP2.82
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxyquinolin-2(1H)-one
CID 5382213
N-(3-hydroxy-4-methylphenyl)butanamide
CID 837215
2-ethyl-N-(3-hydroxy-4-methylphenyl)butanamide
CID 837229
N-(3-hydroxy-4-methylphenyl)pentanamide
CID 1731866
N-(3-Hydroxyphenyl)Cinnamamide
CID 721434
3-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 837703
2-ethyl-N-(3-hydroxy-4-methylphenyl)hexanamide
CID 4987568
(2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 20627119
(E)-N-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 71559899
(E)-N-(3-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 122188868
2-[(3-Hydroxy-4-methylphenyl)amino]acetamide
CID 81627
N-(3-hydroxy-4-propylphenyl)acetamide
CID 2775145

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of 2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide (CID 73412243) is 2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for 2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for 2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide is CC=C(C#N)C(=O)Nc1ccc(C(F)(F)F)c(O)c1.
What is the InChIKey of 2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is RZKVPWRKSZIXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-2-7(6-16)11(19)17-8-3-4-9(10(18)5-8)12(13,14)15/h2-5,18H,1H3,(H,17,19).
What are the key properties of 2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide?
2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 270.21 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 73412243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).