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

C13H11F3N2O3 — CID 59879565

IUPAC(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide
SMILESC/C(O)=C(\C#N)C(=O)Nc1ccc(OC(F)(F)F)c(C)c1
InChIInChI=1S/C13H11F3N2O3/c1-7-5-9(3-4-11(7)21-13(14,15)16)18-12(20)10(6-17)8(2)19/h3-5,19H,1-2H3,(H,18,20)/b10-8-
InChIKeyIUVOWVVSIMNQJI-NTMALXAHSA-N
MW300.24 g/mol
LogP3.19
Rot. Bonds3

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

(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide (PubChem CID 59879565) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide
PubChem CID59879565
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide
SMILESC/C(O)=C(\C#N)C(=O)Nc1ccc(OC(F)(F)F)c(C)c1
InChIInChI=1S/C13H11F3N2O3/c1-7-5-9(3-4-11(7)21-13(14,15)16)18-12(20)10(6-17)8(2)19/h3-5,19H,1-2H3,(H,18,20)/b10-8-
InChIKeyIUVOWVVSIMNQJI-NTMALXAHSA-N
XLogP3.19
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide
CID 67673624
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
2-chloro-N-[3-methyl-4-(trifluoromethoxy)phenyl]acetamide
CID 166430570
(Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide
CID 150075770
(Z)-2-cyano-N-[4-(1-cycloprop-2-en-1-yl-1-fluoroethyl)phenyl]-3-hydroxybut-2-enamide
CID 163635628
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
CID 175097026
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide
CID 169442836
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 54698857
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide
CID 67789375

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide?
The IUPAC name of (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide (CID 59879565) is (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide is C/C(O)=C(\C#N)C(=O)Nc1ccc(OC(F)(F)F)c(C)c1.
What is the InChIKey of (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide?
The InChIKey is IUVOWVVSIMNQJI-NTMALXAHSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-7-5-9(3-4-11(7)21-13(14,15)16)18-12(20)10(6-17)8(2)19/h3-5,19H,1-2H3,(H,18,20)/b10-8-.
What are the key properties of (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide?
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide has a molecular weight of 300.24 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide is sourced from PubChem (CID 59879565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).