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

C12H9F3N2O2 — CID 141305606

IUPAC(Z)-2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C=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)/b7-2-
InChIKeyRZKVPWRKSZIXMZ-UQCOIBPSSA-N
MW270.21 g/mol
LogP2.82
Rot. Bonds2

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

(Z)-2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 141305606) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is (Z)-2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID141305606
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name(Z)-2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C=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)/b7-2-
InChIKeyRZKVPWRKSZIXMZ-UQCOIBPSSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide (CID 141305606) is (Z)-2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide is C/C=C(/C#N)C(=O)Nc1ccc(C(F)(F)F)c(O)c1.
What is the InChIKey of (Z)-2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is RZKVPWRKSZIXMZ-UQCOIBPSSA-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)/b7-2-.
What are the key properties of (Z)-2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide?
(Z)-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 (Z)-2-cyano-N-[3-hydroxy-4-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 141305606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).